(2S)-3-(2,6-difluorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 809327
• Molecular Formular: C24H19F2NO4
• Molecular Mass: 423.4087664
• Monoisotopic Mass: 423.12821453
• SMILES: N([C@@H](Cc1c(cccc1F)F)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c(F)cccc1F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19F2NO4/c25-20-10-5-11-21(26)18(20)12-22(23(28)29)27-24(30)31-13-19-16-8-3-1-6-14(16)15-7-2-4-9-17(15)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m0/s1
• InChIKey: WNKYWXMLHBTJJW-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(2,6-difluorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (2S)-3-(2,6-difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: FMOC-2,6-DIFLUORO-L-PHENYLALANINE

Database IDs

• CAS Number: 1235005-44-3

CALCULATED PROPERTIES

• Acid pKa: 3.714679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2024224
• LogD (pH = 7.4): 1.6875463
• Log P: 4.987047
• Molar Refractivity: 109.6289 cm^3
• Polarizability: 42.92211 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%