CAS 270065-87-7|(3S)-4-(3-cyanophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid|Fmoc-(S)-3-amino-4-(3-cyanophenyl)-butyric acid|(3S)-4-(3-cyanophenyl)-3-{[(9H-fluoren-9-ylmethoxy)car...

General Information

Structure

Molecular Formula

C₂₆H₂₂N₂O₄

Molecular Mass

426.46388

Exact Mass

426.15795719

Charge

InChI

InChI=1S/C26H22N2O4/c27-15-18-7-5-6-17(12-18)13-19(14-25(29)30)28-26(31)32-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-12,19,24H,13-14,16H2,(H,28,31)(H,29,30)/t19-/m0/s1

InChIKey

JCMKWCSZEZUIQG-IBGZPJMESA-N

Canonic Smiles

N#Cc1cccc(c1)C[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O

Isomeric Smiles

c1(cccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C#N

Calculated Properties

JChem

Acid pKa

3.5572128

H Acceptors

H Donor

LogD (pH = 5.5)

2.705955

LogD (pH = 7.4)

1.2850664

Log P

4.6425633

Molar Refractivity

119.542

Polarizability

47.26424

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)-4-(3-cyanophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

Synonyms

Fmoc-(S)-3-amino-4-(3-cyanophenyl)-butyric acid(S)-Fmoc-3-cyano-β-Homophe-OH(S)-3-(Fmoc-amino)-4-(3-cyanophenyl)butyric acid(S)-3-(Fmoc-氨基)-4-(3-氰苯基)丁酸Fmoc-3-cyano-L-β-homophenylalanineFmoc-3-氰基-L-β-高苯丙氨酸(S)-Fmoc-3-氰基-β-Homophe-OH

IUPAC name

(3S)-4-(3-cyanophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

CAS Number

PubChem CID