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Chemical Structure| 79069-15-1 Chemical Structure| 79069-15-1

Structure of 79069-15-1

Chemical Structure| 79069-15-1

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CAS No.: 79069-15-1

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Product Details of [ 79069-15-1 ]

CAS No. :79069-15-1
Formula : C15H23NO4
M.W : 281.35
SMILES Code : O=C(OC(C)(C)C)N[C@@H](CO)COCC1=CC=CC=C1
MDL No. :MFCD00235945
InChI Key :MSIDLARYVJJEQY-ZDUSSCGKSA-N
Pubchem ID :14427183

Safety of [ 79069-15-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 79069-15-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 20
Num. arom. heavy atoms 6
Fraction Csp3 0.53
Num. rotatable bonds 9
Num. H-bond acceptors 4.0
Num. H-bond donors 2.0
Molar Refractivity 76.62
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

67.79 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

3.03
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.66
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.94
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.49
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.03
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.03

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.26
Solubility 1.55 mg/ml ; 0.00552 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.7
Solubility 0.565 mg/ml ; 0.00201 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-3.77
Solubility 0.0473 mg/ml ; 0.000168 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.84 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 3.19

Application In Synthesis of [ 79069-15-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 79069-15-1 ]

[ 79069-15-1 ] Synthesis Path-Downstream   1~33

  • 1
  • [ 108-30-5 ]
  • [ 79069-15-1 ]
  • [ 127559-37-9 ]
  • 2
  • [ 23680-31-1 ]
  • [ 79069-15-1 ]
YieldReaction ConditionsOperation in experiment
(25)-3-(benzyloxy)-2-[(ter?-butoxycarbonyl)amino]propanoic acid (7.2 g, 24.4 mmole) was dissolved in ethylene glycol dimethyl ether (50 mL). N- Methylmorpholine (2.7 ml, 24.4 mmole) was added, and the resulting clear solution was cooled to -20C. Isobutyl chloroformate (3.19 ml, 24.4 mmole) was added dropwise to cause N-methylmorpholine HCl salt precipitation. Stirring was continued for 15 min and the supernatant was then transferred via a filter-tipped funnel into a rapidly stirred solution of NaBH4 (2.93 g, 73.2 mmole) in ice water and washed with dry DME. After the mixture was stirred for 30 min, it was extracted with EtOAc and washed with H20. The organic layers were combined, dried over Na2S04, and concentrated in vacuo. Purification by chromatography (silica, 4/1 : Hexane/EtOAc, Rf= 0.2) afforded tert-butyl N-[(lR)-2-(benzyloxy)-l- (hydroxymethyl)ethyl]carbamate as a white solid (6.3 g, 92 %).
With borane-THF; In tetrahydrofuran; at 0 - 23℃; To solution of (L)-N-Boc Ser(OBn)-OH 28 (1 g, 3.38 mmol) in anhydrous THF (6 mL) was added 1 M Borane-THF complex (7.5 mL, 7.5 mmol) at 0 C. After stirring at 0 C for 1 h, the reaction mixture was slowly warmed to 23 C and stirred for 3 h. The reaction mixture was cooled to 0 C, quenched by MeOH, concentrated, diluted with MeOH, and concentrated again. The concentrated oil was then subjected to flash column chromatography (EtOAc/ hexane) on silica gel to afford the alcohol 29 (0.87 g, 91%) as an oil.
  • 3
  • [ 79069-15-1 ]
  • [ 79069-54-8 ]
YieldReaction ConditionsOperation in experiment
96% tert-Butyl N-[(lR)-2- (benzyloxy)-l-(hydroxymethyl)ethyl]carbamate (1.2 g, 4.3 mmole) was dissolved in CH2C12 (40 mL). Dess-Martin periodinane (2.4 g, 5.5 mmole) was added. The solution was stirred for 2 h at room temperature and then quenched with Na2S2(? and saturated bicarbonate solution. After extracting with CH2C12, the organic layer was dried over MgS04, filtered, and concentrated by rotary evaporation. Purification by chromatography (silica, 4/1 : Hexane /EtOAc, R{= 0.4) afforded (S)-tert-butyl l-(benzyloxy)-3-oxopropan-2-ylcarbamate as a white solid (1.1 g, 96%).
With sodium hydrogencarbonate; Dess-Martin periodane; In dichloromethane; at 0℃; for 1h; General procedure: The primary alcohol (890 mg, 1.98 mmol) was dissolved in 30 mL of anhydrous dichloromethane and the solution was cooled to 0 C. After adding 166 mg of sodium carbonate, Dess-Martin Periodinane (0.92 g, 2.18 mmol) was added and the mixture stirred for 1 h at 0 C. As soon as the TLC showed full conversion of the starting material, the reaction was quenched with saturated NaHCO3 solution and 10% sodium thiosulfate solution. The organic layer was then w ashed with brine, dried over sodium sulfate, concentrated in vacuo at low temperature. The crude aldehyde 11a was subjected to the next reaction without further purification.
  • 4
  • [ 79069-15-1 ]
  • [ 153782-93-5 ]
  • 7
  • [ 79069-15-1 ]
  • [ 124-63-0 ]
  • [ 127407-54-9 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 0℃; for 3h; Step 2: t-butyl (1S)-2-(benzyloxy)-1-[(3-methylphenoxy)methyl]ethylcarbamate; To t-butyl (1R)-2-(benzyloxy)-1-(hydroxymethyl)ethylcarbamate (3.23 g) obtained in Step 1 were added dichloromethane (40 ml), methanesulfonyl chloride (1.07 ml) and triethylamine (3.20 ml), and the mixture was stirred at 0C for 3 hrs. The reaction mixture was diluted with dichloromethane and, after washing with water, the organic layer was dried over anhydrous sodium sulfate. The solvent was evaporated to give a crude product. To this crude product were added dimethylformamide (30 ml) and lithium chloride (2.4 g), and the mixture was stirred overnight at 40C. The solvent was evaporated, and the residue was diluted with ethyl acetate and washed with water. The organic layer was dried over anhydrous sodium sulfate, and the solvent was evaporated to give a crude product. To this crude product were added dimethylformamide (20 ml), potassium carbonate (2.4 g) and m-cresol (1.47 ml), and the mixture was stirred overnight at 90C. The mixture was diluted with ethyl acetate and, after washing with water, the organic layer was dried over anhydrous sodium sulfate. The solvent was evaporated and the obtained crude product was purified by silica gel chromatography (ethyl acetate-hexane) to give t-butyl (1S)-2-(benzyloxy)-1-[(3-methylphenoxy)methyl]ethylcarbamate (1.5 g).
With dmap; triethylamine; In dichloromethane; at 0℃; for 1h; To a solution of Boc-O-benzyl-serinol (800 mg, 2.84 mmol) in dichloromethane(20 niL) and triethylamine (0.44 niL, 3.13 mmol) at 00C was added methanesulfonyl chloride(0.22 mL, 2.84 mmol) and N'N'-Dimethylaminopyridine (10 mg, 0.08 mmol). The reaction mixture was stirred at 0 0C for Ih and was quenched with 5 drops of water at 0 0C. The organic layer was washed with 2 mL of water, 2 mL of saturated sodium bicarbonate, and then dried over magnesium sulfate. Concentration under reduced pressure resulted in the title compound that was taken to the next step without further purification.
  • 8
  • [ 66866-45-3 ]
  • [ 79069-15-1 ]
YieldReaction ConditionsOperation in experiment
8.47 g With sodium tetrahydroborate; In water; at 0℃; for 0.5h; To a stirred solution of 28 (9.28 g, 31.7 mmol) and N-methyl morpholine (3.7 mL, 33.7 mmol) in DME (70 mL) was added isobutyl chloroformate (4.3 mL, 33.3 mmol) at -20 C under argon atmosphere. After being stirred for 30 min at 0 C, the reaction mixture was filtered to remove the resulting precipitates. To a cooled suspension of sodium borohydride (2.5 g, 66.5 mmol) in water (30 mL) was added the filtrate at 0 C. Stirring was continued for additional 30 min at the same temperature. The reaction mixture was diluted with EtOAc, washed with hydrochloric acid, water, brine, and dried over Na2SO4. The organic layer was removed by evaporation to give an alcohol 29 as a colorless oil (8.47 g, 96%). 1H NMR (300 MHz, CDCl3): delta 1.43 (s, 9H), 3.60-3.83 (m, 6H), 4.54 (s, 2H), 5.17 (br s, 1H), 7.40-7.28 (m, 5H).
  • 9
  • [ 79069-15-1 ]
  • [ 97-72-3 ]
  • [ 179472-05-0 ]
  • 10
  • [ 5292-43-3 ]
  • [ 79069-15-1 ]
  • [ 191655-29-5 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; tetra(n-butyl)ammonium hydrogensulfate; In water; toluene; at 0 - 20℃; for 2.5h; A 50% sodium hydroxide solution (350 ML) was added to a toluene (350 ML) solution containing boc-O-benzyl-L-serinol (89.5 g, CAS#120349-75-9). Under ice-cooling, tetrabutylammonium hydrogen sulfate (27 g) was added, and t-butyl bromoacetate ester (141 mL) was added dropwise at 15 C. or lower. After stirring for two hours at the same temperature, the temperature was raised to room temperature, and stirring was continued for 30 minutes. The resultant was diluted in ice cold water (350 ML) and toluene (350 ML). Water (300 ML) and toluene (300 ML) were further added, and the organic layer was partitioned. After the organic layer was washed with brine, it was dried over anhydrous magnesium sulfate. After removing the solvent under a vacuum, the partial purification product (136.8 g) containing the title compound was obtained. The physical property values are as follows. ESI-MS; m/z 418 [M++Na]. 1H-NMR (CDCl3) delta (ppm): 1.43 (s,9H), 1.47 (s, 9H), 3.54-3.69 (m, 4H), 3.90-3.95 (m, 1H), 3.95 (d, J=3.6 Hz, 2H), 4.53 (s, 2H), 7.24-7.32 (m, 5H).
  • 11
  • [ 79069-15-1 ]
  • [ 98104-35-9 ]
  • (S)-2-((S)-2-tert-Butoxycarbonylamino-3-hydroxy-propoxy)-propionic acid tert-butyl ester [ No CAS ]
  • (R)-2-((S)-2-tert-Butoxycarbonylamino-3-hydroxy-propoxy)-propionic acid tert-butyl ester [ No CAS ]
  • 12
  • [ 79069-15-1 ]
  • [ 98104-35-9 ]
  • (S)-2-((S)-3-Benzyloxy-2-tert-butoxycarbonylamino-propoxy)-propionic acid tert-butyl ester [ No CAS ]
  • (R)-2-((S)-3-Benzyloxy-2-tert-butoxycarbonylamino-propoxy)-propionic acid tert-butyl ester [ No CAS ]
  • 13
  • [ 54631-38-8 ]
  • [ 79069-15-1 ]
  • [ 4330-20-5 ]
  • (S)-2-[(S)-3-(3-Benzoyl-5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-2-tert-butoxycarbonylamino-propoxy]-propionic acid tert-butyl ester [ No CAS ]
  • [ 191655-54-6 ]
  • 14
  • [ 79069-15-1 ]
  • [ 98104-35-9 ]
  • [ 4330-20-5 ]
  • (S)-2-[(S)-3-(3-Benzoyl-5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-2-tert-butoxycarbonylamino-propoxy]-propionic acid tert-butyl ester [ No CAS ]
  • [ 191655-54-6 ]
  • 16
  • [ 79069-15-1 ]
  • [ 77-76-9 ]
  • [ 198417-68-4 ]
  • 17
  • [ 79069-15-1 ]
  • [ 4330-20-5 ]
  • [ 179472-12-9 ]
  • 18
  • [ 13037-86-0 ]
  • [ 79069-15-1 ]
  • [1-benzyloxymethyl-2-(4-heptyloxy-phenoxy)-ethyl]-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 19
  • [ 79069-15-1 ]
  • [ 143-15-7 ]
  • [ 532427-07-9 ]
  • 20
  • C19H27NO7 [ No CAS ]
  • [ 79069-15-1 ]
  • 21
  • [ 79069-15-1 ]
  • [ 76679-39-5 ]
  • [ 651031-13-9 ]
  • 22
  • [ 79069-15-1 ]
  • [ 651031-26-4 ]
  • [ 651031-27-5 ]
  • 23
  • [1-benzyloxymethyl-2-(tetrahydro-pyran-2-yloxy)-ethyl]-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • [ 79069-15-1 ]
  • 24
  • [ 79069-54-8 ]
  • [ 79069-15-1 ]
  • 25
  • [ 74115-13-2 ]
  • [ 79069-15-1 ]
  • [ 552331-47-2 ]
  • 26
  • [ 65559-43-5 ]
  • [ 79069-15-1 ]
  • 27
  • [ 79069-15-1 ]
  • [ 849671-62-1 ]
  • 28
  • [ 79069-15-1 ]
  • (1S)-2-(benzyloxy)-1-[({5-[(E)-2-pyridin-4-ylvinyl]pyridin-3-yl}oxy)methyl]ethylamine [ No CAS ]
  • 29
  • [ 79069-15-1 ]
  • [ 819076-59-0 ]
  • 30
  • [ 79069-15-1 ]
  • [ 882170-05-0 ]
  • 31
  • [ 79069-15-1 ]
  • [ 769963-50-0 ]
  • 33
  • [ 142285-65-2 ]
  • [ 79069-15-1 ]
 

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