2-(4-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}acetic acid

• ChemBase ID: 116819
• Molecular Formular: C13H16BrNO4
• Molecular Mass: 330.17444
• Monoisotopic Mass: 329.02627
• SMILES: C(=O)(NC(C(=O)O)c1ccc(cc1)Br)OC(C)(C)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)Br)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16BrNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
• InChIKey: HFPMULXPVQWEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}acetic acid
• IUPAC Traditional name: (4-bromophenyl)[(tert-butoxycarbonyl)amino]acetic acid
• Synonyms: (4-bromophenyl)[(tert-butoxycarbonyl)amino]acetic acid

Database IDs

• CAS Number: 917925-71-4
• MDL Number: MFCD04115515
• PubChem SID: 162101610
• PubChem CID: 22309170

CALCULATED PROPERTIES

• Acid pKa: 3.0524974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6353028
• LogD (pH = 7.4): -0.41821638
• Log P: 3.049804
• Molar Refractivity: 72.8571 cm^3
• Polarizability: 28.567984 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.251

Product Information

• Purity: 95+%