(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methyl-3-phenylpropanoic acid

• ChemBase ID: 39093
• Molecular Formular: C25H23NO4
• Molecular Mass: 401.45442
• Monoisotopic Mass: 401.16270822
• SMILES: c1ccc(cc1)C[C@@](C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@](C(=O)O)(Cc1ccccc1)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO4/c1-25(23(27)28,15-17-9-3-2-4-10-17)26-24(29)30-16-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,22H,15-16H2,1H3,(H,26,29)(H,27,28)/t25-/m0/s1
• InChIKey: KLBKBAAOPOXFSK-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methyl-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methyl-3-phenylpropanoic acid
• Synonyms: Fmoc-alpha-methyl-D-phenylalanine; Fmoc-alpha-methyl-L-phenylalanine

Database IDs

• CAS Number: 152436-04-9
• MDL Number: MFCD02682285; MFCD02259493
• PubChem SID: 161002400
• PubChem CID: 2762288

CALCULATED PROPERTIES

• Acid pKa: 3.8475184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4780936
• LogD (pH = 7.4): 1.8944954
• Log P: 5.1344094
• Molar Refractivity: 113.9094 cm^3
• Polarizability: 45.44454 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false