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

• ChemBase ID: 253218
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C(=O)(NC(C(=O)O)CC(C)C)NCc1ccc(cc1)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C15H22N2O3/c1-10(2)8-13(14(18)19)17-15(20)16-9-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
• InChIKey: YLOIVAYOFFVRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08729263
• PubChem SID: 164309128
• PubChem CID: 3814972

CALCULATED PROPERTIES

• Acid pKa: 4.15083
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.256944
• LogD (pH = 7.4): -0.44403186
• Log P: 2.6222706
• Molar Refractivity: 76.8419 cm^3
• Polarizability: 29.688955 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.569

Product Information

• Purity: 95%