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

• ChemBase ID: 809416
• Molecular Formular: C30H25NO4
• Molecular Mass: 463.5238
• Monoisotopic Mass: 463.17835829
• SMILES: C(=O)([C@H](Cc1cccc(c1)c1ccccc1)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1cccc(c1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H25NO4/c32-29(33)28(18-20-9-8-12-22(17-20)21-10-2-1-3-11-21)31-30(34)35-19-27-25-15-6-4-13-23(25)24-14-5-7-16-26(24)27/h1-17,27-28H,18-19H2,(H,31,34)(H,32,33)/t28-/m0/s1
• InChIKey: YOUSZFJTJZGJIK-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260616-69-0

CALCULATED PROPERTIES

• Acid pKa: 3.9776845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8179507
• LogD (pH = 7.4): 3.1771393
• Log P: 6.348869
• Molar Refractivity: 134.3323 cm^3
• Polarizability: 54.6118 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%