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

• ChemBase ID: 17466
• Molecular Formular: C20H23NO7
• Molecular Mass: 389.39912
• Monoisotopic Mass: 389.14745208
• SMILES: c1(C(NC(=O)c2cc(c(cc2)OC)OC)CC(=O)O)cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(NC(=O)c1ccc(c(c1)OC)OC)CC(=O)O
• InChI: InChI=1S/C20H23NO7/c1-25-15-7-5-12(9-17(15)27-3)14(11-19(22)23)21-20(24)13-6-8-16(26-2)18(10-13)28-4/h5-10,14H,11H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: FNNFAEUEMHYZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)formamido]propanoic acid
• Synonyms: 3-(3,4-Dimethoxy-benzoylamino)-3-(3,4-dimethoxy-phenyl)-propionic acid

Database IDs

• MDL Number: MFCD01366703
• PubChem SID: 160980773
• PubChem CID: 3135580

CALCULATED PROPERTIES

• Acid pKa: 3.486585
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.08847405
• LogD (pH = 7.4): -1.463241
• Log P: 1.9161134
• Molar Refractivity: 100.9527 cm^3
• Polarizability: 38.937756 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false