2-[(2,5-dimethylphenyl)carbamoyl]acetic acid

• ChemBase ID: 307862
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)CC(=O)O
• Canonical SMILES: Cc1ccc(cc1NC(=O)CC(=O)O)C
• InChI: InChI=1S/C11H13NO3/c1-7-3-4-8(2)9(5-7)12-10(13)6-11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: WMDHWBXNSRIBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dimethylphenyl)carbamoyl]acetic acid
• IUPAC Traditional name: 2-[(2,5-dimethylphenyl)carbamoyl]acetic acid
• Synonyms: 3-[(2,5-dimethylphenyl)amino]-3-oxopropanoic acid

Database IDs

• CAS Number: 6850-98-2
• MDL Number: MFCD08685827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.91372377
• LogD (pH = 7.4): -0.8265357
• Log P: 2.1300273
• Molar Refractivity: 57.3475 cm^3
• Polarizability: 21.116009 Å^3
• Polar Surface Area: 66.4 Å^2