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

• ChemBase ID: 810146
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: C(=O)([C@@H](C(C)C)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H23NO4/c1-13(2)18(20(23)24)11-22-21(25)26-12-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t18-/m1/s1
• InChIKey: WVHQNPPGMKCPTP-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)methyl]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)-3-methylbutanoic acid
• Synonyms: (S)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-3-METHYL-BUTYRIC ACID

Database IDs

• CAS Number: 203854-59-5

CALCULATED PROPERTIES

• Acid pKa: 4.321614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7837985
• LogD (pH = 7.4): 1.0409875
• Log P: 3.9881396
• Molar Refractivity: 98.5067 cm^3
• Polarizability: 39.52138 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%