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

• ChemBase ID: 795753
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: C(=O)([C@H](C(C)(C)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@@H](C(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H23NO4/c1-21(2,3)18(19(23)24)22-20(25)26-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-18H,12H2,1-3H3,(H,22,25)(H,23,24)/t18-/m1/s1
• InChIKey: VZOHGJIGTNUNNC-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3,3-dimethylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,3-dimethylbutanoic acid
• Synonyms: (S)-2-((((9H-Fluoren-9-yl)Methoxy)carbonyl)aMino)-3,3-diMethylbutanoic acid

Database IDs

• CAS Number: 132684-60-7

CALCULATED PROPERTIES

• Acid pKa: 3.9041412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7091093
• LogD (pH = 7.4): 1.0993663
• Log P: 4.310813
• Molar Refractivity: 97.9708 cm^3
• Polarizability: 39.52138 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%