CAS 205526-30-3|(2S)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-3-(3,4,5-trifluorophenyl)propanoic acid|Fmoc-3,4,5-trifluoro-L-phenylalanine|(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3,4,...

General Information

Structure

Molecular Formula

C₂₄H₁₈F₃NO₄

Molecular Mass

441.3992296

Exact Mass

441.11879272

Charge

InChI

InChI=1S/C24H18F3NO4/c25-19-9-13(10-20(26)22(19)27)11-21(23(29)30)28-24(31)32-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,18,21H,11-12H2,(H,28,31)(H,29,30)/t21-/m0/s1

InChIKey

VNMUACAZWGQRRL-NRFANRHFSA-N

Canonic Smiles

O=C(N[C@H](C(=O)O)Cc1cc(F)c(c(c1)F)F)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

c1(c(cc(cc1F)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F)F

Calculated Properties

JChem

Acid pKa

3.573454

H Acceptors

H Donor

LogD (pH = 5.5)

3.2087932

LogD (pH = 7.4)

1.7776244

Log P

5.1297493

Molar Refractivity

109.8453

Polarizability

42.641468

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(2S)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-3-(3,4,5-trifluorophenyl)propanoic acidFmoc-3,4,5-trifluoro-L-phenylalanine3,4,5-Trifluoro-L-phenylalanine, N-FMOC protected

IUPAC Traditional name

(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3,4,5-trifluorophenyl)propanoic acid

IUPAC name

(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3,4,5-trifluorophenyl)propanoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD00797583

CAS Number

205526-30-3

PubChem CID

2777963