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

• ChemBase ID: 812570
• Molecular Formular: C24H20BrNO4
• Molecular Mass: 466.3239
• Monoisotopic Mass: 465.05757013
• SMILES: C(=O)(C[C@H](c1cc(ccc1)Br)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: O=C(N[C@@H](c1cccc(c1)Br)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20BrNO4/c25-16-7-5-6-15(12-16)22(13-23(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-/m1/s1
• InChIKey: KGNRGFVZQISFCT-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(3-bromophenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (3R)-3-(3-bromophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: FMOC-(R)-3-AMINO-3-(3-BROMO-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 517905-85-0

CALCULATED PROPERTIES

• Acid pKa: 3.5526125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3255184
• LogD (pH = 7.4): 1.9075629
• Log P: 5.266558
• Molar Refractivity: 116.6882 cm^3
• Polarizability: 46.274967 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%