2-({[(4-bromophenyl)methyl]carbamoyl}amino)pentanoic acid

• ChemBase ID: 258049
• Molecular Formular: C13H17BrN2O3
• Molecular Mass: 329.18968
• Monoisotopic Mass: 328.04225441
• SMILES: C(=O)(NC(C(=O)O)CCC)NCc1ccc(Br)cc1
• Canonical SMILES: CCCC(C(=O)O)NC(=O)NCc1ccc(cc1)Br
• InChI: InChI=1S/C13H17BrN2O3/c1-2-3-11(12(17)18)16-13(19)15-8-9-4-6-10(14)7-5-9/h4-7,11H,2-3,8H2,1H3,(H,17,18)(H2,15,16,19)
• InChIKey: QMYCCMPRJVLNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4-bromophenyl)methyl]carbamoyl}amino)pentanoic acid
• IUPAC Traditional name: 2-({[(4-bromophenyl)methyl]carbamoyl}amino)pentanoic acid
• Synonyms: 2-({[(4-bromobenzyl)amino]carbonyl}amino)pentanoic acid

Database IDs

• MDL Number: MFCD09813357
• PubChem SID: 164313959
• PubChem CID: 18069570

CALCULATED PROPERTIES

• Acid pKa: 3.9155478
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9998696
• LogD (pH = 7.4): -0.61490685
• Log P: 2.5905826
• Molar Refractivity: 74.8749 cm^3
• Polarizability: 28.973627 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 3.534

Product Information

• Purity: 95%