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

• ChemBase ID: 809237
• Molecular Formular: C29H23NO4
• Molecular Mass: 449.49722
• Monoisotopic Mass: 449.16270822
• SMILES: [C@H](C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1cccc(c1)c1ccccc1
• Canonical SMILES: O=C(N[C@@H](c1cccc(c1)c1ccccc1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H23NO4/c31-28(32)27(21-12-8-11-20(17-21)19-9-2-1-3-10-19)30-29(33)34-18-26-24-15-6-4-13-22(24)23-14-5-7-16-25(23)26/h1-17,26-27H,18H2,(H,30,33)(H,31,32)/t27-/m0/s1
• InChIKey: PWRYJYDNUXZTTJ-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.8916316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4464455
• LogD (pH = 7.4): 2.8423128
• Log P: 6.060208
• Molar Refractivity: 129.5773 cm^3
• Polarizability: 52.76147 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%