3-[(3,4,5-trimethoxyphenyl)formamido]propanoic acid

• ChemBase ID: 119225
• Molecular Formular: C13H17NO6
• Molecular Mass: 283.27718
• Monoisotopic Mass: 283.10558727
• SMILES: c1(c(cc(C(=O)NCCC(=O)O)cc1OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCCC(=O)O
• InChI: InChI=1S/C13H17NO6/c1-18-9-6-8(7-10(19-2)12(9)20-3)13(17)14-5-4-11(15)16/h6-7H,4-5H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: WAPZOAOEQDVGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4,5-trimethoxyphenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(3,4,5-trimethoxyphenyl)formamido]propanoic acid
• Synonyms: 3-(3,4,5-trimethoxybenzamido)propanoic acid

Database IDs

• PubChem SID: 162107952
• PubChem CID: 771635

CALCULATED PROPERTIES

• Acid pKa: 3.1138384
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.068289
• LogD (pH = 7.4): -3.1698747
• Log P: 0.28954443
• Molar Refractivity: 70.2067 cm^3
• Polarizability: 26.894243 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true