(3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-methylphenyl)propanoic acid

• ChemBase ID: 812519
• Molecular Formular: C25H23NO4
• Molecular Mass: 401.45442
• Monoisotopic Mass: 401.16270822
• SMILES: C(=O)(C[C@@H](c1ccc(cc1)C)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO4/c1-16-10-12-17(13-11-16)23(14-24(27)28)26-25(29)30-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1
• InChIKey: QVNBKPSESKXKBL-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-methylphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-methylphenyl)propanoic acid
• Synonyms: FMOC-(S)-3-AMINO-3-(4-METHYL-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 479064-99-8

CALCULATED PROPERTIES

• Acid pKa: 4.348958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8323612
• LogD (pH = 7.4): 2.0844123
• Log P: 5.011227
• Molar Refractivity: 114.1066 cm^3
• Polarizability: 45.363224 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%