(2R)-2-amino-3-(4-{4-[(2R)-2-carboxy-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)ethyl]phenyl}phenyl)propanoic acid

• ChemBase ID: 815954
• Molecular Formular: C33H30N2O6
• Molecular Mass: 550.6011
• Monoisotopic Mass: 550.21038669
• SMILES: N([C@H](Cc1ccc(cc1)c1ccc(C[C@@H](N)C(=O)O)cc1)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)c1ccc(cc1)C[C@H](C(=O)O)N)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C33H30N2O6/c34-29(31(36)37)17-20-9-13-22(14-10-20)23-15-11-21(12-16-23)18-30(32(38)39)35-33(40)41-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-16,28-30H,17-19,34H2,(H,35,40)(H,36,37)(H,38,39)/t29-,30-/m1/s1
• InChIKey: FHGMXAJOAFVNDV-LOYHVIPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-{4-[(2R)-2-carboxy-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)ethyl]phenyl}phenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(4-{4-[(2R)-2-carboxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl]phenyl}phenyl)propanoic acid
• Synonyms: FMOC-L-4,4'-BIPHENYLALANINE; FMOC-D-4,4'-BIPHENYLALANINE

Database IDs

• CAS Number: 199110-64-0; 205526-38-1

CALCULATED PROPERTIES

• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• Acid pKa: 2.4488757
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.6073964
• LogD (pH = 7.4): -0.014103985
• Log P: 3.0652876
• Molar Refractivity: 153.3906 cm^3
• Polarizability: 62.107517 Å^3
• Polar Surface Area: 138.95 Å^2

PROPERTIES

Product Information

• Purity: 98%