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

• ChemBase ID: 257853
• Molecular Formular: C13H17BrN2O3
• Molecular Mass: 329.18968
• Monoisotopic Mass: 328.04225441
• SMILES: C(=O)(NC(C(=O)O)CCC)NCc1cc(Br)ccc1
• Canonical SMILES: CCCC(C(=O)O)NC(=O)NCc1cccc(c1)Br
• InChI: InChI=1S/C13H17BrN2O3/c1-2-4-11(12(17)18)16-13(19)15-8-9-5-3-6-10(14)7-9/h3,5-7,11H,2,4,8H2,1H3,(H,17,18)(H2,15,16,19)
• InChIKey: KZBNJQZQWKZICJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09738044
• PubChem SID: 164313763
• PubChem CID: 16791251

CALCULATED PROPERTIES

• Acid pKa: 3.2434728
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.35422355
• LogD (pH = 7.4): -0.84689176
• Log P: 2.5905826
• Molar Refractivity: 74.8749 cm^3
• Polarizability: 28.973652 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.534

Product Information

• Purity: 95%