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

• ChemBase ID: 39034
• Molecular Formular: C24H18F3NO4
• Molecular Mass: 441.3992296
• Monoisotopic Mass: 441.11879272
• SMILES: c1(c(cc(cc1F)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F)F
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1cc(F)c(c(c1)F)F)OCC1c2ccccc2c2c1cccc2
• 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-/m1/s1
• InChIKey: VNMUACAZWGQRRL-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3,4,5-trifluorophenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3,4,5-trifluorophenyl)propanoic acid
• Synonyms: (2R)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-3-(3,4,5-trifluorophenyl)propanoic acid; 3,4,5-Trifluoro-D-phenylalanine, N-FMOC protected; Fmoc-3,4,5-trifluoro-D-phenylalanine

Database IDs

• CAS Number: 205526-31-4
• MDL Number: MFCD00797584
• PubChem SID: 161002341
• PubChem CID: 40428872

CALCULATED PROPERTIES

• Acid pKa: 3.573454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2087932
• LogD (pH = 7.4): 1.7776244
• Log P: 5.1297493
• Molar Refractivity: 109.8453 cm^3
• Polarizability: 42.641468 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false