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

• ChemBase ID: 809498
• Molecular Formular: C25H22BrNO4
• Molecular Mass: 480.35048
• Monoisotopic Mass: 479.07322019
• SMILES: C(=O)([C@@H](CCc1ccc(cc1)Br)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCc1ccc(cc1)Br)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H22BrNO4/c26-17-12-9-16(10-13-17)11-14-23(24(28)29)27-25(30)31-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22-23H,11,14-15H2,(H,27,30)(H,28,29)/t23-/m1/s1
• InChIKey: PCAPTNBGMLTTII-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-(4-bromophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid
• IUPAC Traditional name: (2R)-4-(4-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: (R)-4-(4-BROMO-PHENYL)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.2884116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.721118
• LogD (pH = 7.4): 2.486435
• Log P: 5.9149647
• Molar Refractivity: 121.4199 cm^3
• Polarizability: 48.11256 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%