CAS 198561-04-5|CAS 198545-76-5|(2S)-3-(4-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid|4-Bromo-D-phenylalanine, N-FMOC protected|(2S)-3-(4-bromophenyl)-2-{[(9H-fluoren-9-yl...

General Information

Structure

Molecular Formula

C₂₄H₂₀BrNO₄

Molecular Mass

466.3239

Exact Mass

465.05757013

Charge

InChI

InChI=1S/C24H20BrNO4/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

TVBAVBWXRDHONF-QFIPXVFZSA-N

Canonic Smiles

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

Isomeric Smiles

c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br

Calculated Properties

JChem

Acid pKa

3.2110586

H Acceptors

H Donor

LogD (pH = 5.5)

3.2034974

LogD (pH = 7.4)

2.0269184

Log P

5.470396

Molar Refractivity

116.8189

Polarizability

46.277344

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

4-Bromo-D-phenylalanine, N-FMOC protectedFmoc-4-bromo-L-phenylalanineFmoc-4-bromo-L-phenylalanineFmoc-Phe(4-Br)-OH4-溴-N-Fmoc-L-苯基丙氨酸4-Bromo-N-Fmoc-L-phenylalanineFmoc-Phe(4-Br)-OHFmoc-L-4-溴苯丙氨酸

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

PubChem CID

2734449

PubChem SID

161002384

MDL Number

MFCD00273460MFCD00273459

CAS Number

198561-04-5198545-76-5