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Chemical Structure| 13139-28-1 Chemical Structure| 13139-28-1

Structure of 13139-28-1

Chemical Structure| 13139-28-1

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CAS No.: 13139-28-1

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Product Details of [ 13139-28-1 ]

CAS No. :13139-28-1
Formula : C13H18N2O3
M.W : 250.29
SMILES Code : O=C(OCC1=CC=CC=C1)N[C@@H](C(C)C)C(N)=O
MDL No. :MFCD00191170
InChI Key :LWAHIZLDUQONHV-NSHDSACASA-N
Pubchem ID :10562630

Safety of [ 13139-28-1 ]

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

Computational Chemistry of [ 13139-28-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 18
Num. arom. heavy atoms 6
Fraction Csp3 0.38
Num. rotatable bonds 7
Num. H-bond acceptors 3.0
Num. H-bond donors 2.0
Molar Refractivity 67.63
TPSA ?

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

81.42 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.28
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

1.75
Log Po/w (WLOGP)?

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

1.27
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.

1.3
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

1.15
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.55

Water Solubility

Log S (ESOL):?

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

-2.28
Solubility 1.32 mg/ml ; 0.00526 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.

-3.08
Solubility 0.21 mg/ml ; 0.000838 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

-3.01
Solubility 0.245 mg/ml ; 0.000977 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

 No
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.

-6.58 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<0.0
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)

 2.69

Application In Synthesis of [ 13139-28-1 ]

* 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 [ 13139-28-1 ]

[ 13139-28-1 ] Synthesis Path-Downstream   1~32

  • 1
  • [ 13139-28-1 ]
  • [ 4540-60-7 ]
  • 2
  • [ 1149-26-4 ]
  • [ 13139-28-1 ]
YieldReaction ConditionsOperation in experiment
98% [0197] To a stuffed solution of compound I (10 g, 39.84 mmol, 1 eq) in DMF (100 mL) was added DIPEA (19.7 mL, 119.5 mmol, 3 eq) and HATU (18.17 g, 47.8 mmol, 1.2 eq) at 0C and the resulting mixture was stuffed for 15 mm. To the mixture was added ammonium chloride (10.7 g, 199.2 mmol, 5 eq) and the resulting mixture was allowed to stir at 23C for another 16 h. The mixture was poured into ice cold water (500 mL), the organic components were extracted with EtOAc (3 x 500 mL) and the combined organic layers were washed with aqueous ammonium chloride solution and brine. The organic layer was dried over anhydrous sodium sulfate, filtered and concentrated to dryness. The crude product was recrystallized from ethanol to obtain the title compound (9.8 g, 98%) as an off-white solid. 1H NMR (400 MHz, DMSO-d6) oe 7.35 (m, 6H), 7.12 (d, 1H, J = 9 Hz), 7.01 (s, 1H), 5.03 (s, 2H), 3.80 (t, 1H, J = 8 Hz), 1.95 (m, 1H), 0.85 (m, 6H). LCMS: mlz = 251.2 [M+Hj , RT = 2.81 minutes, (Program P1, Column Y).
93% General procedure: To a colorless solution of 150mg (0.50mmol) of Cbz-L-Phe-OH 3a in 10mL of THF were added 67muL (0.70mmol, 1.4equiv) of ClCO2Et and 209muL (1.5mmol, 3.0equiv) of Et3N at 0C. After stirring for 30min at 0C, 0.75 ml of a 1.0M aqueous solution of NH4Cl (0.75mmol, 1.5equiv) were added at 0C to the colorless suspension. The mixture was stirred for 30min at 0C and 5mL of H2O was added to the resulted mixture. The colorless clear solution was extracted with 30mL of EtOAc and the aqueous layer was extracted with 20mL of EtOAc. The organic layers were combined, washed with 5mL of brine, and dried over anhydrous MgSO4. The crude product was chromatographed on silica gel with EtOAc to afford 129mg (86% yield) of Cbz-L-Phe-NH2 4a. 4.3.7 Cbz-l-Val-NH2 4d 117?mg (93%); >99% ee; coloress solid; mp: 172-175?C; [alpha]D25?=?+17.8 (c 0.99, DMSO); 1H NMR (400?MHz, DMSO-d6): delta 0.83 (d, J?=?6.8?Hz, 3H, CH3), 0.86 (d, J?=?6.8?Hz, 3H, CH3), 1.94 (ddd, J?=?6.7, 6.8, 6.8?Hz, 1H, CH(CH3)2), 3.80 (dd, J?=?6.7, 8.8?Hz, 1H, CHCO), 5.03 (s, 2H, OCH2C6H5), 7.03 (br, 1H, CONHA), 7.16 (d, J?=?8.8?Hz, 1H, NHCH), 7.29-7.39 (m, 6H, CONHB, C6H5); 13C NMR (100?MHz, DMSO-d6): delta 18.0, 19.3, 30.1, 60.0, 65.3, 127.6, 127.7, 128.3, 137.1, 156.1, 173.2; IR (KBr, vmax/cm-1): 3381 (CONH), 3319 (CONH), 3203 (CONH), 1654 (CON); HRMS (ESI-TOF): Calcd for C13H18N2O3Na (M+Na)+: 273.1210, found: 273.1193; The enantiomeric ratio was determined by HPLC (Chiralcel AD: hexane/2-propanol?=?90/10): Tr 11.5?min.
63.8% Step 1. To a solution of 27-1 (8 g, 31.8 mmol) and Et3N (6.43 g, 63.6 mmol) in dry THF (100 mL) at -78C was added dropwise a solution of ethyl chloro formate (3.45 g, 31.8 mmol) in THF (10 mL). After the reaction was stirred at -78C for 1 h, NH3.H20 (5 mL) was added. The reaction was warmed to r.t. over 2 h. White solid was collected by filtration and dried to give 27-2 (5.1 g, 63.8%).
53.15% With pyridine; di-tert-butyl dicarbonate; ammonium bicarbonate; In 1,4-dioxane; at 0 - 20℃; To a solution of (S)-2-(benzyloxycarbonylamino)-3-methylbutanoic acid (10.0 g, 39.84 mmol) in 1,4-dioxane (50 mL) was added di-tert-butyl dicarbonate (11.95 g, 51.79mmol) in portions at 0C. Then pyridine (2 mL, 25.76 mmol) was added drop-wise at 0C, followed by ammonium bicarbonate (3.94 g, 50.43 mmol) in portions. The reaction was stirred at room temperature overnight. The mixture was poured into ice water and filtered. The filter cake was washed with water and dried under vacuum. The filter cake was then re-crystallized from dioxane/water (80 mL, 9: 1, v/v) to give (S)-benzyl (1-amino-3-methyl-1-oxobutan-2-yl)carbamate(5.3 g, 53.15% yield) as a white solid. LC-MS (ESI) found: 251 [M+Hf?, ee>99%, (CHIRALPAK AS-H, 15% ethanol/ hexane)
General procedure: The appropriate N-protected amino/peptide acid (1.0 mmol) was dissolved in THF, to which NMM (1.5 mmol) and ECF (1.5 mmol) were added at -15 C, followed by the addition of NH4HCO3 (1.5 mmol) to obtain the corresponding amide. The reaction mixture was stirred until the completion of the reaction and the progress of the reaction was checked by TLC. After the removal of THF, the product was extracted into ethyl acetate (15 mL) and the organic layer was washed with dilute HCl solution (10 mL) or citric acid solution (10 mL) in the case of the Boc-protected compounds, then with Na2CO3 solution (15 mL x 2), water (15 mL) and brine (15 mL). The organic extract was dried over anhydrous sodium sulfate, filtered and concentrated under vacuum. The amide thus formed was then treated with P2S5 (0.5 mmol) to form the thioamide under ultrasonic conditions for 2-3 hrs. The resulting thioamide in dry THF was reacted with chloroacetaldehyde (1.0 mmol) under reflux conditions for 2 hrs. N-Protected thiazoles were obtained in good yield after simple acid-base work up and purified through column chromatography using EtOAc:hexane (3:7) as an eluent.

  • 3
  • [ 24210-19-3 ]
  • [ 13139-28-1 ]
YieldReaction ConditionsOperation in experiment
With ammonium hydroxide; In water; at 20℃; for 16h;Inert atmosphere; General procedure: A 0.2 M solution of the corresponding methyl ester in aq NH4OH (28-30%) was stirred at r.t. for 16 h. The solvent was evaporated to affordthe amide, which was, in some cases, purified by silica gel chromatography. The known amides 3, 33 5a,34 5b, 6c 5h,35 11a,36 11b,37 11c,3611e,38 11h,4 11i,39 11j,39 13,40 14,41 20,42 and 2343 were synthesized following the general procedure described above. Compound 5e was synthesized following the literature.44
  • 4
  • [ 6306-52-1 ]
  • [ 501-53-1 ]
  • [ 13139-28-1 ]
  • 5
  • [ 13089-11-7 ]
  • [ 13139-28-1 ]
  • 2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-3,3,3-trifluoro-2-hydroxy-propionic acid methyl ester [ No CAS ]
  • 6
  • [ 13139-28-1 ]
  • [ 156-06-9 ]
  • [ 91177-55-8 ]
  • 7
  • [ 13139-28-1 ]
  • [ 127-17-3 ]
  • [ 88463-04-1 ]
  • 8
  • [ 79479-05-3 ]
  • [ 13139-28-1 ]
  • [ 79479-06-4 ]
  • [ 16395-57-6 ]
  • 10
  • [ 13139-28-1 ]
  • [ 17343-55-4 ]
YieldReaction ConditionsOperation in experiment
95.2% With 1,3,5-trichloro-2,4,6-triazine; In N,N-dimethyl-formamide; at 0 - 20℃; for 2h; To a solution of(S)-benzyl i-amino-3-methyl-i-oxobutan-2-ylcarbamate (1.7 g,6.79 mmol) in DMF (anhydrous, 30 mL) was added 2,4,6-trichloro-i,3,5-triazine (1.75 g, 9.51mmol) at 0C. The reaction was stirred at room temperature for 2 hrs. The reaction was poured into water (300 mL), and the mixture was extracted with ethyl acetate (50 mL*3). The combined organic layers were washed with water and brine, dried over Na2SO4, filtered and concentrated to give a residue, which was purified by silica gel chromatography (petroleumether: ethyl acetate = 10: 1) to give (S)-benzyl (i-cyano-2-methylpropyl)carbamate (1.5 g,95.2% yield) as a colorless oil. LC-MS (ESI) found: 233 [M+Hf?, ee=95.97% (CHIRALPAK AS-H, 5% ethanol/hexane).
51% With triethylamine; ethanaminium,N-(difluoro-lambda4-sulfanylidene)-N-ethyl-,tetrafluoroborate; In ethyl acetate; at 20℃; for 1h;Inert atmosphere; General procedure: To a solution of the aldoxime or the amide (1.0 mmol) and Et3N (1.5mmol) in EtOAc (1 mL, 1 M) at r.t. was added XtalFluor-E8 (1.1 mmol)portionwise over ca. 2 min. The resulting solution was stirred at r.t.for 1 h. The reaction mixture was quenched with sat. aq Na2CO3 and extracted with CH2Cl2 (2 × 10 mL). The combined organic layers were washed with H2O and brine, dried (MgSO4), and concentrated under vacuum to afford the crude nitrile, which was purified by flash chromatography, if required.
  • 11
  • [ 600-18-0 ]
  • [ 13139-28-1 ]
  • Cbz-Val-(Z)-Aba-OH [ No CAS ]
  • [ 184034-17-1 ]
  • 13
  • [ 6773-29-1 ]
  • [ 13139-28-1 ]
  • 2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-malonic acid dimethyl ester [ No CAS ]
  • 14
  • [ 13139-28-1 ]
  • [ 28383-65-5 ]
  • [ 182866-67-7 ]
  • 15
  • [ 13139-28-1 ]
  • [ 104034-82-4 ]
  • [ 182866-66-6 ]
  • 16
  • [ 13139-28-1 ]
  • methyl 4-chloro-2-diazo-3-oxobutanoate [ No CAS ]
  • 2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-4-chloro-3-oxo-butyric acid methyl ester [ No CAS ]
  • 18
  • [ 600-18-0 ]
  • [ 13139-28-1 ]
  • Cbz-Val-(Z)-Aba-OH [ No CAS ]
  • [ 184034-17-1 ]
  • (Z)-2-((R)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-but-2-enoic acid [ No CAS ]
  • (E)-2-((R)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-but-2-enoic acid [ No CAS ]
  • 19
  • Cbz-Val-Aba-OH [ No CAS ]
  • [ 13139-28-1 ]
  • [ 117143-34-7 ]
  • 20
  • [ 3496-11-5 ]
  • [ 13139-28-1 ]
  • 22
  • [ 13139-28-1 ]
  • 4-(3-bromo-phenyl)-2-diazo-3-oxo-butyric acid methyl ester [ No CAS ]
  • 2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-4-(3-bromo-phenyl)-3-oxo-butyric acid methyl ester [ No CAS ]
  • 24
  • [ 13139-28-1 ]
  • [ 64-19-7 ]
  • L-valinamide acetate [ No CAS ]
  • 29
  • [ 13139-28-1 ]
  • [ 944913-91-1 ]
  • 31
  • [ 13139-28-1 ]
  • (4S,5S)-5-(1-methylethyl)-1-phenylmethyl-2-oxo-imidazolidin-4-acetic acid [ No CAS ]
  • 32
  • [ 13139-28-1 ]
  • [ 944914-05-0 ]
 

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