CAS 269726-86-5|Boc-(R)-3-amino-4-(4-cyanophenyl)-butyric acid|(3R)-3-[(tert-butoxycarbonyl)amino]-4-(4-cyanophenyl)butanoic acid|(3R)-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-/m1/s1

InChIKey

UXSGGQWSQPYJTQ-CYBMUJFWSA-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

Synonyms

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

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

MDL Number

MFCD01860981

CAS Number

269726-86-5

PubChem CID

7009835