CAS 270062-91-4|(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(2-methylphenyl)butanoic acid|(S)-3-(Fmoc-amino)-4-(2-methylphenyl)butyric acid|(S)-Fmoc-2-甲基-β-Homophe-OH|Fmoc-(S)-3-氨基-4-(2-...

General Information

Structure

Molecular Formula

C₂₆H₂₅NO₄

Molecular Mass

415.481

Exact Mass

415.17835829

Charge

InChI

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

InChIKey

YOSGJRFPFRIFNX-IBGZPJMESA-N

Canonic Smiles

OC(=O)C[C@H](Cc1ccccc1C)NC(=O)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

c1cccc(c1C)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2

Calculated Properties

JChem

Acid pKa

4.423457

H Acceptors

H Donor

LogD (pH = 5.5)

4.189908

LogD (pH = 7.4)

2.4300792

Log P

5.299888

Molar Refractivity

118.8616

Polarizability

47.210556

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

(S)-3-(Fmoc-amino)-4-(2-methylphenyl)butyric acidFmoc-(S)-3-氨基-4-(2-甲基苯基)丁酸Fmoc-2-methyl-L-β-homophenylalanine(S)-Fmoc-2-甲基-β-Homophe-OH(S)-Fmoc-2-methyl-β-Homophe-OHFmoc-2-甲基-L-β-高苯丙氨酸Fmoc-(S)-3-amino-4-(2-methylphenyl)-butyric acid

IUPAC name

(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(2-methylphenyl)butanoic acid

IUPAC Traditional name

(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(2-methylphenyl)butanoic acid

Names and Identifiers

Registration numbers

PubChem CID

2761600

PubChem SID

16100273624888363

MDL Number

MFCD01861021