CAS 82717-96-2|(S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoic acid|(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoic acid|(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl...

General Information

Structure

Molecular Formula

C₁₅H₂₁NO₄

Molecular Mass

279.33154

Exact Mass

279.14705816

Charge

InChI

InChI=1S/C15H21NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1

InChIKey

CEIWXEQZZZHLDM-AAEUAGOBSA-N

Canonic Smiles

CCOC(=O)[C@@H](N[C@H](C(=O)O)C)CCc1ccccc1

Isomeric Smiles

C(=O)([C@H](C)N[C@H](C(=O)OCC)CCc1ccccc1)O

Calculated Properties

JChem

Acid pKa

3.2602518

H Acceptors

H Donor

LogD (pH = 5.5)

0.97740525

LogD (pH = 7.4)

-0.46684456

Log P

1.1734784

Molar Refractivity

74.5881

Polarizability

29.715288

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

(S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoic acidN-[(S)-(+)-1-(乙氧羰基)-3-苯丙基]-L-丙氨酸N-[(S)-(+)-1-(Ethoxycarbonyl)-3-phenylpropyl]-L-alanine(+)-N-[1-(S)-Ethoxycarbonxyl-3-phenylpropyl]-L-alanineN-[(S)-1-Ethoxycarbonyl-3-phenylpropyl]-L-alanine(αS)-α-[[(1S)-1-carboxyethyl]amino]benzenebutanoic Acid

IUPAC name

(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoic acid

IUPAC Traditional name

(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoic acid

Names and Identifiers

Registration numbers

PubChem SID

24870822162036709

CAS Number

82717-96-2

MDL Number

MFCD00209976