CAS 270063-55-3|(S)-3-(Fmoc-amino)-4-(3,4-difluorophenyl)butyric acid|Fmoc-3,4-difluoro-L-β-homophenylalanine|(S)-Fmoc-3,4-二氟-β-高苯丙氨酸|(S)-Fmoc-3,4-difluoro-β-Homophe-OH|(3S)-4-(3,4-difluor...

General Information

Structure

Molecular Formula

C₂₅H₂₁F₂NO₄

Molecular Mass

437.4353464

Exact Mass

437.1438646

Charge

InChI

InChI=1S/C25H21F2NO4/c26-22-10-9-15(12-23(22)27)11-16(13-24(29)30)28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,16,21H,11,13-14H2,(H,28,31)(H,29,30)/t16-/m0/s1

InChIKey

JMBTVCKRMLBMJH-INIZCTEOSA-N

Canonic Smiles

OC(=O)C[C@H](Cc1ccc(c(c1)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

c1(c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F)F

Calculated Properties

JChem

Acid pKa

4.1242867

H Acceptors

H Donor

LogD (pH = 5.5)

3.6812854

LogD (pH = 7.4)

1.9883555

Log P

5.071871

Molar Refractivity

114.2532

Polarizability

44.755657

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-(3,4-difluorophenyl)butyric acidFmoc-3,4-difluoro-L-β-homophenylalanine(S)-Fmoc-3,4-二氟-β-高苯丙氨酸(S)-Fmoc-3,4-difluoro-β-Homophe-OHFmoc-(S)-3-氨基-4-(3,4-二氟苯基)丁酸Fmoc-3,4-二氟-L-β-高苯丙氨酸Fmoc-(S)-3-amino-4-(3,4-difluorophenyl)-butyric acid

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

MDL Number

MFCD01861051

PubChem SID

24889115161002741

CAS Number

270063-55-3