CAS 270065-89-9|(3S)-3-[(tert-butoxycarbonyl)amino]-4-(4-cyanophenyl)butanoic acid|Boc-(S)-3-amino-4-(4-cyanophenyl)-butyric acid|(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-cyanophenyl)butanoic acid...

General Information

Structure

Molecular Formula

C₁₆H₂₀N₂O₄

Molecular Mass

304.341

Exact Mass

304.14230713

Charge

InChI

InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-4-6-12(10-17)7-5-11/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1

InChIKey

UXSGGQWSQPYJTQ-ZDUSSCGKSA-N

Canonic Smiles

N#Cc1ccc(cc1)C[C@H](NC(=O)OC(C)(C)C)CC(=O)O

Isomeric Smiles

c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)C#N

Calculated Properties

JChem

Acid pKa

3.8996665

H Acceptors

H Donor

LogD (pH = 5.5)

0.9046155

LogD (pH = 7.4)

-0.70313144

Log P

2.510632

Molar Refractivity

80.3352

Polarizability

31.180836

Polar Surface Area

99.42

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

(3S)-3-[(tert-butoxycarbonyl)amino]-4-(4-cyanophenyl)butanoic acid

Synonyms

Boc-(S)-3-amino-4-(4-cyanophenyl)-butyric acidBoc-4-氰基-L-β-高苯丙氨酸(S)-3-(Boc-amino)-4-(4-cyanophenyl)butyric acid(S)-Boc-4-cyano-β-Homophe-OHBoc-4-cyano-L-β-homophenylalanine(S)-Boc-4-氰基-β-高苯丙氨酸(S)-3-(Boc-氨基)-4-(4-氰苯基)丁酸

IUPAC name

(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-cyanophenyl)butanoic acid

Names and Identifiers

Registration numbers

PubChem CID

MDL Number

CAS Number

PubChem SID