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

• ChemBase ID: 810073
• Molecular Formular: C31H27NO4
• Molecular Mass: 477.55038
• Monoisotopic Mass: 477.19400835
• SMILES: C(=O)([C@@H](Cc1ccccc1c1ccccc1)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C31H27NO4/c33-30(34)23(18-22-12-4-5-13-24(22)21-10-2-1-3-11-21)19-32-31(35)36-20-29-27-16-8-6-14-25(27)26-15-7-9-17-28(26)29/h1-17,23,29H,18-20H2,(H,32,35)(H,33,34)/t23-/m0/s1
• InChIKey: KZTMMKZGZDPCQM-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.479446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.423375
• LogD (pH = 7.4): 3.6566224
• Log P: 6.48215
• Molar Refractivity: 139.1893 cm^3
• Polarizability: 56.459038 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%