3-[(2,4,6-trimethylphenyl)carbamoyl]propanoic acid

• ChemBase ID: 21887
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1(NC(=O)CCC(=O)O)c(cc(cc1C)C)C
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)C)CCC(=O)O
• InChI: InChI=1S/C13H17NO3/c1-8-6-9(2)13(10(3)7-8)14-11(15)4-5-12(16)17/h6-7H,4-5H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: PJMRDZKSIBMEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4,6-trimethylphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2,4,6-trimethylphenyl)carbamoyl]propanoic acid
• Synonyms: 4-(Mesitylamino)-4-oxobutanoic acid

Database IDs

• CAS Number: 201741-53-9
• MDL Number: MFCD00029827
• PubChem SID: 160985194
• PubChem CID: 716089

CALCULATED PROPERTIES

• Acid pKa: 4.397275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4419852
• LogD (pH = 7.4): -0.31401846
• Log P: 2.5760832
• Molar Refractivity: 66.9379 cm^3
• Polarizability: 24.710205 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false