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

• ChemBase ID: 807710
• Molecular Formular: C30H25NO4
• Molecular Mass: 463.5238
• Monoisotopic Mass: 463.17835829
• SMILES: C(=O)(C[C@H](NC(=O)OCC1c2ccccc2c2ccccc12)c1ccccc1c1ccccc1)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccccc1c1ccccc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H25NO4/c32-29(33)18-28(26-17-9-4-12-21(26)20-10-2-1-3-11-20)31-30(34)35-19-27-24-15-7-5-13-22(24)23-14-6-8-16-25(23)27/h1-17,27-28H,18-19H2,(H,31,34)(H,32,33)/t28-/m0/s1
• InChIKey: HTQAQEBLAQNZDO-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(2-phenylphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(2-phenylphenyl)propanoic acid
• Synonyms: (S)-3-BIPHENYL-2-YL-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.4743795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.081645
• LogD (pH = 7.4): 3.3154488
• Log P: 6.145031
• Molar Refractivity: 134.2016 cm^3
• Polarizability: 54.610317 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%