CAS 270062-94-7|Fmoc-(S)-3-amino-4-(3-methylphenyl)-butyric acid|(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(3-methylphenyl)butanoic acid|(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(...

General Information

Structure

Molecular Formula

C₂₆H₂₅NO₄

Molecular Mass

415.481

Exact Mass

415.17835829

Charge

InChI

InChI=1S/C26H25NO4/c1-17-7-6-8-18(13-17)14-19(15-25(28)29)27-26(30)31-16-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,27,30)(H,28,29)/t19-/m0/s1

InChIKey

UKIDBCGNTDOQRO-IBGZPJMESA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

4.422405

H Acceptors

H Donor

LogD (pH = 5.5)

4.18894

LogD (pH = 7.4)

2.429258

Log P

5.299888

Molar Refractivity

118.8616

Polarizability

47.210415

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Fmoc-(S)-3-amino-4-(3-methylphenyl)-butyric acidFmoc-3-methyl-L-β-homophenylalanine(S)-N-芴甲氧羰基-3-氨基-4-(3-甲基苯基)丁酸(S)-Fmoc-3-methyl-β-Homophe-OH(S)-3-(Fmoc-amino)-4-(3-methylphenyl)butyric acidFmoc-3-甲基-L-β-高苯丙氨酸(S)-Fmoc-3-甲基-β-Homophe-OH

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

PubChem SID

24887558161002746

MDL Number

MFCD01861024

CAS Number

270062-94-7