CAS 331763-70-3|(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(4-fluorophenyl)butanoic acid|Fmoc-(R)-3-amino-4-(4-fluorophenyl)-butyric acid|(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(...

General Information

Structure

Molecular Formula

C₂₅H₂₂FNO₄

Molecular Mass

419.4448832

Exact Mass

419.15328641

Charge

InChI

InChI=1S/C25H22FNO4/c26-17-11-9-16(10-12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m1/s1

InChIKey

LTBGWPINKRNSDL-GOSISDBHSA-N

Canonic Smiles

OC(=O)C[C@@H](Cc1ccc(cc1)F)NC(=O)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

c1c(ccc(c1)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F

Calculated Properties

JChem

Acid pKa

4.253891

H Acceptors

H Donor

LogD (pH = 5.5)

3.6613474

LogD (pH = 7.4)

1.933094

Log P

4.9291687

Molar Refractivity

114.0368

Polarizability

45.079563

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

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

IUPAC name

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

Synonyms

Fmoc-(R)-3-amino-4-(4-fluorophenyl)-butyric acid(R)-3-(Fmoc-amino)-4-(4-fluorophenyl)butyric acid(R)-Fmoc-4-氟-β-Homophe-OHFmoc-4-氟-D-β-高苯丙氨酸(R)-3-(Fmoc-氨基)-4-(4-氟苯基)丁酸(R)-Fmoc-4-fluoro-β-Homophe-OHFmoc-4-fluoro-D-β-homophenylalanine

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties