3-(3,4-dimethoxyphenyl)-3-(furan-2-ylformamido)propanoic acid

• ChemBase ID: 10878
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: C(=O)(NC(CC(=O)O)c1cc(c(cc1)OC)OC)c1occc1
• Canonical SMILES: COc1ccc(cc1OC)C(NC(=O)c1ccco1)CC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-21-12-6-5-10(8-14(12)22-2)11(9-15(18)19)17-16(20)13-4-3-7-23-13/h3-8,11H,9H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: ITCRVQYXNASVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-3-(furan-2-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-3-(furan-2-ylformamido)propanoic acid
• Synonyms: 3-(3,4-Dimethoxyphenyl)-3-[(furan-2-carbonyl)-amino]propionic acid

Database IDs

• MDL Number: MFCD01366697
• PubChem SID: 160974185
• PubChem CID: 645152

CALCULATED PROPERTIES

• Acid pKa: 4.1195397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.10340592
• LogD (pH = 7.4): -1.794852
• Log P: 1.2917025
• Molar Refractivity: 80.4172 cm^3
• Polarizability: 30.808708 Å^3
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false