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

• ChemBase ID: 39045
• Molecular Formular: C24H20BrNO4
• Molecular Mass: 466.3239
• Monoisotopic Mass: 465.05757013
• SMILES: c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br
• 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-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(3-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-3-bromo-L-phenylalanine

Database IDs

• CAS Number: 220497-48-3
• MDL Number: MFCD01311744
• PubChem SID: 161002352
• PubChem CID: 2734448

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false