4-[(2-methylphenyl)carbamoyl]-2-propylbutanoic acid

• ChemBase ID: 14363
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: c1(NC(=O)CCC(CCC)C(=O)O)c(cccc1)C
• Canonical SMILES: CCCC(C(=O)O)CCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C15H21NO3/c1-3-6-12(15(18)19)9-10-14(17)16-13-8-5-4-7-11(13)2/h4-5,7-8,12H,3,6,9-10H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: BMASGCOZSWPNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylphenyl)carbamoyl]-2-propylbutanoic acid
• IUPAC Traditional name: 4-[(2-methylphenyl)carbamoyl]-2-propylbutanoic acid
• Synonyms: 2-(2-o-Tolylcarbamoyl-ethyl)-pentanoic acid

Database IDs

• MDL Number: MFCD02734149
• PubChem SID: 160977670
• PubChem CID: 3142083

CALCULATED PROPERTIES

• Acid pKa: 4.548975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.429972
• LogD (pH = 7.4): 0.6569664
• Log P: 3.4259326
• Molar Refractivity: 75.233 cm^3
• Polarizability: 28.536274 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false