2-[(2,4-dimethoxyphenyl)carbamoyl]acetic acid

• ChemBase ID: 307855
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: C(=O)(Nc1c(cc(cc1)OC)OC)CC(=O)O
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CC(=O)O
• InChI: InChI=1S/C11H13NO5/c1-16-7-3-4-8(9(5-7)17-2)12-10(13)6-11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: CBEUCURXDTTYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dimethoxyphenyl)carbamoyl]acetic acid
• IUPAC Traditional name: 2-[(2,4-dimethoxyphenyl)carbamoyl]acetic acid
• Synonyms: 3-[(2,4-dimethoxyphenyl)amino]-3-oxopropanoic acid

Database IDs

• CAS Number: 38989-32-1
• MDL Number: MFCD08685823

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2867452
• LogD (pH = 7.4): -2.6116035
• Log P: 0.7878421
• Molar Refractivity: 60.1915 cm^3
• Polarizability: 22.70716 Å^3
• Polar Surface Area: 84.86 Å^2