4-{[(3-methylphenyl)carbamoyl]amino}butanoic acid

• ChemBase ID: 279716
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(Nc1cc(ccc1)C)NCCCC(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)C)NCCCC(=O)O
• InChI: InChI=1S/C12H16N2O3/c1-9-4-2-5-10(8-9)14-12(17)13-7-3-6-11(15)16/h2,4-5,8H,3,6-7H2,1H3,(H,15,16)(H2,13,14,17)
• InChIKey: GSOPIQWRPDOQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-methylphenyl)carbamoyl]amino}butanoic acid
• IUPAC Traditional name: 4-{[(3-methylphenyl)carbamoyl]amino}butanoic acid
• Synonyms: 4-({[(3-methylphenyl)amino]carbonyl}amino)butanoic acid

Database IDs

• MDL Number: MFCD08444812
• PubChem SID: 164335626
• PubChem CID: 16228248

CALCULATED PROPERTIES

• Acid pKa: 4.1839714
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.28429854
• LogD (pH = 7.4): -1.4261334
• Log P: 1.6181654
• Molar Refractivity: 65.0746 cm^3
• Polarizability: 24.174925 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%