(2S)-4-bromo-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

• ChemBase ID: 796968
• Molecular Formular: C19H18BrNO4
• Molecular Mass: 404.25452
• Monoisotopic Mass: 403.04192006
• SMILES: C(=O)([C@H](CCBr)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: BrCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H18BrNO4/c20-10-9-17(18(22)23)21-19(24)25-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,21,24)(H,22,23)/t17-/m0/s1
• InChIKey: WRUVVOOOVOSSKP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-bromo-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid
• IUPAC Traditional name: (2S)-4-bromo-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: (S)-FMoc-2-AMino-4-broMobutanoic acid

Database IDs

• CAS Number: 172169-88-9

CALCULATED PROPERTIES

• Acid pKa: 3.1956837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3171076
• LogD (pH = 7.4): 0.15225464
• Log P: 3.598454
• Molar Refractivity: 97.0207 cm^3
• Polarizability: 38.484016 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%