2-({[(3-bromophenyl)methyl]carbamoyl}amino)-2-methylpropanoic acid

• ChemBase ID: 261358
• Molecular Formular: C12H15BrN2O3
• Molecular Mass: 315.1631
• Monoisotopic Mass: 314.02660435
• SMILES: C(=O)(NC(C(=O)O)(C)C)NCc1cc(Br)ccc1
• Canonical SMILES: O=C(NC(C(=O)O)(C)C)NCc1cccc(c1)Br
• InChI: InChI=1S/C12H15BrN2O3/c1-12(2,10(16)17)15-11(18)14-7-8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3,(H,16,17)(H2,14,15,18)
• InChIKey: XEMBSINYRNZZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3-bromophenyl)methyl]carbamoyl}amino)-2-methylpropanoic acid
• IUPAC Traditional name: 2-({[(3-bromophenyl)methyl]carbamoyl}amino)-2-methylpropanoic acid
• Synonyms: 2-({[(3-bromophenyl)methyl]carbamoyl}amino)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD09732899
• PubChem SID: 164317268
• PubChem CID: 16786156

CALCULATED PROPERTIES

• Acid pKa: 3.1144075
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3010067
• LogD (pH = 7.4): -1.4030704
• Log P: 2.0562575
• Molar Refractivity: 70.4632 cm^3
• Polarizability: 27.162334 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.565

Product Information

• Purity: 95%