(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(3-phenylphenyl)butanoic acid

• ChemBase ID: 809741
• Molecular Formular: C31H27NO4
• Molecular Mass: 477.55038
• Monoisotopic Mass: 477.19400835
• SMILES: C(=O)([C@H](CCc1cccc(c1)c1ccccc1)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1cccc(c1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C31H27NO4/c33-30(34)29(18-17-21-9-8-12-23(19-21)22-10-2-1-3-11-22)32-31(35)36-20-28-26-15-6-4-13-24(26)25-14-5-7-16-27(25)28/h1-16,19,28-29H,17-18,20H2,(H,32,35)(H,33,34)/t29-/m0/s1
• InChIKey: PJUFZYMKDBFHEX-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(3-phenylphenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(3-phenylphenyl)butanoic acid
• Synonyms: (S)-4-BIPHENYL-3-YL-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9610593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2465353
• LogD (pH = 7.4): 3.6124597
• Log P: 6.7934375
• Molar Refractivity: 138.9333 cm^3
• Polarizability: 56.458694 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%