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

• ChemBase ID: 279960
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(Nc1ccc(cc1)C)NCCCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)C)NCCCC(=O)O
• InChI: InChI=1S/C12H16N2O3/c1-9-4-6-10(7-5-9)14-12(17)13-8-2-3-11(15)16/h4-7H,2-3,8H2,1H3,(H,15,16)(H2,13,14,17)
• InChIKey: DPRRSWHKFPYVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445125
• PubChem SID: 164335870
• PubChem CID: 16228544

CALCULATED PROPERTIES

• Acid pKa: 4.191884
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.291796
• LogD (pH = 7.4): -1.420797
• Log P: 1.6181654
• Molar Refractivity: 65.0746 cm^3
• Polarizability: 24.17449 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%