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[ CAS No. 135865-78-0 ] {[proInfo.proName]}

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Chemical Structure| 135865-78-0
Chemical Structure| 135865-78-0
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Product Details of [ 135865-78-0 ]

CAS No. :135865-78-0 MDL No. :MFCD11559103
Formula : C14H19NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZGPCDZZHEWGTEU-LBPRGKRZSA-N
M.W : 249.31 Pubchem ID :11817535
Synonyms :
Chemical Name :Boc-(S)-3-Amino-3-phenylpropanal

Calculated chemistry of [ 135865-78-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.77
TPSA : 55.4 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 2.52
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 2.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.36
Solubility : 1.09 mg/ml ; 0.00435 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.526 mg/ml ; 0.00211 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.76
Solubility : 0.0437 mg/ml ; 0.000175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 135865-78-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 135865-78-0 ]

* 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 [ 135865-78-0 ]

[ 135865-78-0 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 167834-23-3 ]
  • [ 135865-78-0 ]
YieldReaction ConditionsOperation in experiment
To a dry, cooled (-78° C.) solution of ethyl (3S)-3-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate from Step A (1.00 g, 3.41 mmol) was added a solution of DiBAl-H (6.82 mL, 6.82 mmol, 1 M in CH2Cl2) slowly over 30 min. After an additional 30 min of stirring at -78° C., the reaction was quenched by the rapid addition of saturated aqueous Rochelle's salt (32 mL). The cooling bath was then removed and the reaction was allowed to rapidly stir until a noticeable decrease in the amount of emulsion was observed. The layers were separated and the aqueous layer was extracted with CH2Cl2 (2.x.30 mL). Combined organics were dried over sodium sulfate, filtered and concentrated in vacuo to give an oil. This oil was purified by silica gel chromatography, eluting with a gradient of EtOAc:hexanes 5:95 to 40:60, to give the title compound. MS: m/z=150 (M-CO2C4H7).
With diisobutylaluminium hydride; Synthesis of compounds 69-71 see tableScheme V (for compounds 69-71 )
  • 2
  • [ 60421-23-0 ]
  • [ 135865-78-0 ]
  • [ 957122-37-1 ]
YieldReaction ConditionsOperation in experiment
To a solution of tert-butyl [(1S)-3-oxo-1-phenylpropyl]carbamate from Step B (0.820 g, 3.29 mmol) and methyl 1-aminocyclopentanecarboxylate hydrochloride (0.591 g, 3.29 mmol) in chloroform (33 mL) was added Hunig's base (0.574 mL, 3.29 mmol). After stirring at ambient temperature for 20 min, NaHB(OAc)3 (1.74 g, 8.22 mmol) was added as a solid. Upon completion of the reaction, saturated aqueous NaHCO3 (3 mL) was added and the mixture was allowed to stir for at least 2 h. Water (5 mL) and additional saturated NaHCO3 (3 mL) was then added to form two layers. The aqueous layer was extracted once with chloroform (50 mL). The combined organic layers were dried over sodium sulfate, filtered and concentrated in vacuo to give an oil. This oil was purified by silica gel chromatography, eluting with a gradient of MeOH:DCM 1:99 to 6:94, to give the title compound. MS: m/z=377 (M+1).
  • 3
  • 1-isopropyl-3-(tetrahydropyran-4-ylmethyl)-bicyclo[3.2.1]-1β,3,8-triaza-spiro[4.5]dodecan-2-one [ No CAS ]
  • [ 135865-78-0 ]
  • [(S)-3-(1-isopropyl-3-(tetrahydropyran-4-ylmethyl)-bicyclo[3.2.1]-2-oxo-1β,3,8-triaza-spiro[4.5]dodec-8-yl)-1-phenyl-propyl]-carbamic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% Preparation 7; [ (S) -3- (l-Isopropyl-3- (tetrahydropyran-4-ylmethyl) - bicyclo [3.2.1] -2-oxo-lbeta, 3 , 8-triaza-spiro [4.5] dodec-8-yl) -1- phenyl -propyl] - carbamic acid tert-butyl ester; To 500 mg (1.55 mmol) of l-isopropyl-3 - (tetrahydropyran-4- ylmethyl) -bicyclo [3.2.1] -lbeta, 3, 8-triaza-spiro [4.5] dodecan-2-one in anhydrous DCE (40 mL) was added 388 mg (1.55 mmol) of ((S) -3- oxo-1-phenyl-propyl) -carbamic acid tert-butyl ester and 260 muL (1.86 mmol) of triethylamine . The reaction mixture was stirred for 30 minutes and 412 mg (1.94 mmol) of sodium triacetoxyborohydride was added in one portion. Then the reaction mixture was agitated overnight at room temperature, diluted with DCM, washed with saturated solution of sodium bicarbonate and dried over sodium sulfate. The residue was purified by flash chromatography on silica gel eluting with DCM/Methanol (0 to 8percent) to yield 731 mg (85percent) of [(S)-3-(l- isopropyl-3 - (tetrahydropyran-4-ylmethyl) -bicyclo [3.2.1] -2 -oxo- lbeta, 3 , 8-triaza-spiro [4.5] dodec-8-yl) -1 -phenyl -propyl] - carbamic acid tert-butyl ester as a white solid.
  • 4
  • C23H30N2O5 [ No CAS ]
  • [ 135865-78-0 ]
  • 5
  • [ 24424-99-5 ]
  • 1.) NaH; 2.) SOCl2 [ No CAS ]
  • [ 135865-78-0 ]
  • 6
  • [ 37088-66-7 ]
  • [ 135865-78-0 ]
  • 8
  • [ 135865-78-0 ]
  • [ 359644-06-7 ]
  • 9
  • [ 135865-78-0 ]
  • [ 357187-63-4 ]
  • 10
  • [ 135865-78-0 ]
  • ((3Z,5E)-(S)-7-Benzenesulfonyl-1-phenyl-hepta-3,5-dienyl)-carbamic acid tert-butyl ester [ No CAS ]
  • 12
  • [ 56613-80-0 ]
  • [ 135865-78-0 ]
  • 13
  • [ 102089-75-8 ]
  • [ 135865-78-0 ]
  • 14
  • [ 67341-01-9 ]
  • [ 135865-78-0 ]
  • 15
  • [ 374725-04-9 ]
  • [ 135865-78-0 ]
  • (S)-[3-(4-{ethyl-[2-(4-methanesulfonylphenyl)-acetyl]-amino}-piperidin-1-yl)-1-phenyl-propyl]-carbamic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
This Example illustrates the preparation of [(S)- [3- (4- F ETHYL- [2- (4-METHANESULFONYL-] [PHENYL)-ACETYL]-AMINO}-PIPERIDIN-1-YL)-1-PHENYL-PROPYL]-CARBAMIC] acid tert-butyl ester (Compound No. [1] of Table [: Q.] To a stirred solution of [(S)-(3-OXO-1-PHENYL-PROPYL)-CARBAMIC] acid tert-butyl ester (Method C, 25g, 100 [MMOL),] N-ethyl-2- (4-methanesulfonyl-phenyl)-N-piperidin-4-yl- acetamide (Method A, 36g, 110 mmol) and glacial acetic acid (6. [0ML)] in a 1 : 1 mixture of DCM and methanol [(500ML)] was added portionwise sodium triacetoxyborohydride (25g, 120 mmol) at ambient temperature. The reaction mixture was stirred for a further 12 hours, then 2N sodium hydroxide solution (500mL) was cautiously added during 30 minutes and the resulting mixture extracted into DCM [(500ML).] The crude product was purified by chromatography on silica eluting with a 9: 1 mixture of ethyl acetate and methanol to give the title compound as a colourless gum, which slowly solidified (40g). A portion was [CRYSTALLISED] from ethyl acetate to give a white solid, m. p. [115-116°C.] 1H NMR : [1.] 0 and 1.1 (t, 3H), [1.] 35 (s, 9H), 1.5 (m, 2H), 1.7 (m, 4H), 1.9 (m, 2H), 2.2 (t, 2H), 2.8 (m, 2H), 3.15 (s, 3H), 3.2 and 3.3 (q, 2H), 3.6 and 4.1 (m, 1H), 3.8 and 3.85 (s, 2H), 4.5 (m, 1H), 7.2 (m, 5H), 7.4 (br d, 1H), 7.5 (d, 2H), 7.8 (d, 2H). LCMS: 558 [(MH+).]
  • 16
  • [ 458529-69-6 ]
  • [ 135865-78-0 ]
YieldReaction ConditionsOperation in experiment
With sodium bis(2-methoxyethoxy)aluminum hydride; In toluene; at -20 - 15℃; for 1h; To a solution of (S)-N-methyl-N-methoxy-3-phenyl-3-Bocaminopropionamide (5.52g, 17. [9MMOL)] in toluene [(180ML)] at-20°C was added sodium bis (2-methoxyethoxy) aluminium hydride (65percent solution [IN TOLUENE,] 35. 8mmol) dropwise. The resulting mixture was stirred at- [15°C] for [LH.] The mixture was washed with saturated aqueous sodium dihydrogen phosphate solution (250mL). The organic phase was dried [(NA2S04).] and concentrated to give the title compound (5g). [1H NMR] : 1.4 (s, 9H), 2.8 (m, 2H), 5.1 (m, 1H), 7. 3 (m, [5H),] 8.6 (m, [IH),] 9.6 (t, [IH).]
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Technical Information

? Acyl Group Substitution ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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