3-phenyl-2-[(3,4,5-trimethoxyphenyl)formamido]propanoic acid

• ChemBase ID: 189538
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C19H21NO6/c1-24-15-10-13(11-16(25-2)17(15)26-3)18(21)20-14(19(22)23)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: MUZUXRFKLNSQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-[(3,4,5-trimethoxyphenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-phenyl-2-[(3,4,5-trimethoxyphenyl)formamido]propanoic acid

Database IDs

• PubChem SID: 164245448
• PubChem CID: 2787316

CALCULATED PROPERTIES

• Acid pKa: 3.2613285
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.058119193
• LogD (pH = 7.4): -1.1563892
• Log P: 2.2776222
• Molar Refractivity: 94.6202 cm^3
• Polarizability: 36.397278 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds