3-[(3,4-dimethoxyphenyl)formamido]propanoic acid

• ChemBase ID: 119962
• Molecular Formular: C12H15NO5
• Molecular Mass: 253.2512
• Monoisotopic Mass: 253.09502259
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)NCCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCC(=O)O
• InChI: InChI=1S/C12H15NO5/c1-17-9-4-3-8(7-10(9)18-2)12(16)13-6-5-11(14)15/h3-4,7H,5-6H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: NNSCJPXPZLCMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dimethoxyphenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(3,4-dimethoxyphenyl)formamido]propanoic acid
• Synonyms: 3-(3,4-dimethoxybenzamido)propanoic acid

Database IDs

• PubChem SID: 162108243
• PubChem CID: 16789131

CALCULATED PROPERTIES

• Acid pKa: 3.3588104
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.679723
• LogD (pH = 7.4): -2.9657557
• Log P: 0.44721568
• Molar Refractivity: 63.7435 cm^3
• Polarizability: 24.336937 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds