(2S)-2-(4-ethylphenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid

• ChemBase ID: 809030
• Molecular Formular: C25H23NO4
• Molecular Mass: 401.45442
• Monoisotopic Mass: 401.16270822
• SMILES: [C@H](C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO4/c1-2-16-11-13-17(14-12-16)23(24(27)28)26-25(29)30-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-14,22-23H,2,15H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1
• InChIKey: NSAPJLLDBJTIIN-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-ethylphenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC Traditional name: (S)-(4-ethylphenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• Synonyms: (S)-(4-ETHYL-PHENYL)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.814028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6823244
• LogD (pH = 7.4): 2.115088
• Log P: 5.370972
• Molar Refractivity: 114.0833 cm^3
• Polarizability: 45.36099 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%