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

• ChemBase ID: 307846
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1(NC(=O)CCC(=O)O)c(C(C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(C)C)CCC(=O)O
• InChI: InChI=1S/C13H17NO3/c1-9(2)10-5-3-4-6-11(10)14-12(15)7-8-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: JXJXZYKBWQRTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(propan-2-yl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-[(2-isopropylphenyl)carbamoyl]propanoic acid
• Synonyms: 4-[(2-isopropylphenyl)amino]-4-oxobutanoic acid

Database IDs

• CAS Number: 448250-78-0
• MDL Number: MFCD01034361

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2625166
• LogD (pH = 7.4): -0.5085495
• Log P: 2.280828
• Molar Refractivity: 66.0051 cm^3
• Polarizability: 24.859339 Å^3
• Polar Surface Area: 66.4 Å^2