2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]propanoic acid

• ChemBase ID: 181531
• Molecular Formular: C20H18N2O6
• Molecular Mass: 382.36672
• Monoisotopic Mass: 382.11648631
• SMILES: C(=C\c1cc2c(OCO2)cc1)(\C(=O)NC(C(=O)O)C)/NC(=O)c1ccccc1
• Canonical SMILES: OC(=O)C(NC(=O)/C(=C\c1ccc2c(c1)OCO2)/NC(=O)c1ccccc1)C
• InChI: InChI=1S/C20H18N2O6/c1-12(20(25)26)21-19(24)15(22-18(23)14-5-3-2-4-6-14)9-13-7-8-16-17(10-13)28-11-27-16/h2-10,12H,11H2,1H3,(H,21,24)(H,22,23)(H,25,26)/b15-9+
• InChIKey: MIWVVQMVAIPNSG-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]propanoic acid
• IUPAC Traditional name: 2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]propanoic acid

Database IDs

• PubChem SID: 164237441
• PubChem CID: 5340339

CALCULATED PROPERTIES

• Acid pKa: 3.2126222
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.52581024
• LogD (pH = 7.4): -1.7032828
• Log P: 1.7399832
• Molar Refractivity: 99.8634 cm^3
• Polarizability: 37.887695 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds