3-({3-[(butan-2-yl)carbamoyl]phenyl}carbamoyl)propanoic acid

• ChemBase ID: 23580
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(NC(CC)C)c1cc(NC(=O)CCC(=O)O)ccc1
• Canonical SMILES: CCC(NC(=O)c1cccc(c1)NC(=O)CCC(=O)O)C
• InChI: InChI=1S/C15H20N2O4/c1-3-10(2)16-15(21)11-5-4-6-12(9-11)17-13(18)7-8-14(19)20/h4-6,9-10H,3,7-8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)
• InChIKey: CENLXXMXHJRJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[(butan-2-yl)carbamoyl]phenyl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-({3-[(sec-butyl)carbamoyl]phenyl}carbamoyl)propanoic acid
• Synonyms: 4-{3-[(sec-Butylamino)carbonyl]anilino}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD09439100
• PubChem SID: 160986887
• PubChem CID: 17198766

CALCULATED PROPERTIES

• Acid pKa: 3.7227893
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.37078997
• LogD (pH = 7.4): -1.890125
• Log P: 1.4060407
• Molar Refractivity: 79.4808 cm^3
• Polarizability: 29.650429 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false