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

• ChemBase ID: 816294
• Molecular Formular: C24H20BrNO4
• Molecular Mass: 466.3239
• Monoisotopic Mass: 465.05757013
• SMILES: N([C@@H](Cc1cc(ccc1)Br)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1cccc(c1)Br)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20BrNO4/c25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
• InChIKey: CALGTIKYXVBTAO-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(3-bromophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (2S)-3-(3-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (S)-N-FMOC-3-BROMOPHENYLALANINE

Database IDs

• CAS Number: 220497-48-3

CALCULATED PROPERTIES

• Acid pKa: 3.193187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1867058
• LogD (pH = 7.4): 2.023762
• Log P: 5.470396
• Molar Refractivity: 116.8189 cm^3
• Polarizability: 46.27737 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%