CAS 169243-86-1|(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid|(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid|FMOC-L-4-Fluorophe...

General Information

Structure

Molecular Formula

C₂₄H₂₀FNO₄

Molecular Mass

405.4183032

Exact Mass

405.13763635

Charge

InChI

InChI=1S/C24H20FNO4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1

InChIKey

IXUMACXMEZBPJG-QFIPXVFZSA-N

Canonic Smiles

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

Isomeric Smiles

O=C([C@H](Cc1ccc(cc1)F)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O

Calculated Properties

JChem

Acid pKa

3.8033602

H Acceptors

H Donor

LogD (pH = 5.5)

3.145395

LogD (pH = 7.4)

1.5835088

Log P

4.8443456

Molar Refractivity

109.4125

Polarizability

43.23888

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

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

IUPAC Traditional name

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

Synonyms

FMOC-L-4-Fluorophenylalanine4-Fluoro-L-phenylalanine, N-FMOC protectedFmoc-4-氟-L-苯丙氨酸Fmoc-Phe(4-F)-OHFmoc-4-fluoro-L-phenylalanine4-Fluoro-N-Fmoc-L-phenylalanine4-氟-N-Fmoc-L-苯基丙氨酸Fmoc-Phe(4-F)-OH

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number

Beilstein Number