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

• ChemBase ID: 809076
• Molecular Formular: C23H18BrNO4
• Molecular Mass: 452.29732
• Monoisotopic Mass: 451.04192006
• SMILES: [C@H](C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1ccc(cc1)Br
• Canonical SMILES: O=C(N[C@@H](c1ccc(cc1)Br)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H18BrNO4/c24-15-11-9-14(10-12-15)21(22(26)27)25-23(28)29-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13H2,(H,25,28)(H,26,27)/t21-/m0/s1
• InChIKey: YZEMVMPFMBPCHY-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.0430167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7585187
• LogD (pH = 7.4): 1.7124763
• Log P: 5.181735
• Molar Refractivity: 112.0639 cm^3
• Polarizability: 44.439533 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%