3-{[2-methyl-6-(propan-2-yl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 57344
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(CCC(=O)O)Nc1c(cccc1C)C(C)C
• Canonical SMILES: OC(=O)CCC(=O)Nc1c(C)cccc1C(C)C
• InChI: InChI=1S/C14H19NO3/c1-9(2)11-6-4-5-10(3)14(11)15-12(16)7-8-13(17)18/h4-6,9H,7-8H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: GRCUSKVECIIUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-methyl-6-(propan-2-yl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-[(2-isopropyl-6-methylphenyl)carbamoyl]propanoic acid
• Synonyms: 4-[(2-Isopropyl-6-methylphenyl)amino]-4-oxobutanoic acid

Database IDs

• CAS Number: 904797-70-2
• MDL Number: MFCD06065527
• PubChem SID: 162062107
• PubChem CID: 9154947

CALCULATED PROPERTIES

• Acid pKa: 4.61892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8604902
• LogD (pH = 7.4): 0.08377656
• Log P: 2.7942495
• Molar Refractivity: 71.0463 cm^3
• Polarizability: 26.621157 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false