(2R)-3-(3,5-difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 94257
• Molecular Formular: C24H19F2NO4
• Molecular Mass: 423.4087664
• Monoisotopic Mass: 423.12821453
• SMILES: O(CC1c2c(cccc2)c2c1cccc2)C(=O)N[C@H](Cc1cc(cc(c1)F)F)C(=O)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1cc(F)cc(c1)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19F2NO4/c25-15-9-14(10-16(26)12-15)11-22(23(28)29)27-24(30)31-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,21-22H,11,13H2,(H,27,30)(H,28,29)/t22-/m1/s1
• InChIKey: UYEQBZISDRNPFC-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(3,5-difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-(3,5-difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (2R)-3-(3,5-Difluorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid; 3,5-Difluoro-D-phenylalanine, N-FMOC protected

Database IDs

• CAS Number: 205526-25-6
• MDL Number: MFCD00797580
• PubChem SID: 162080912
• PubChem CID: 7021067

CALCULATED PROPERTIES

• Acid pKa: 3.7144682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2022188
• LogD (pH = 7.4): 1.6874596
• Log P: 4.987047
• Molar Refractivity: 109.6289 cm^3
• Polarizability: 42.92229 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant