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

• ChemBase ID: 182609
• Molecular Formular: C20H18N2O6
• Molecular Mass: 382.36672
• Monoisotopic Mass: 382.11648631
• SMILES: C(=C\c1cc2c(OCO2)cc1)(/NC(=O)c1ccccc1)\C(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)/NC(=O)c1ccccc1
• InChI: InChI=1S/C20H18N2O6/c23-18(24)8-9-21-20(26)15(22-19(25)14-4-2-1-3-5-14)10-13-6-7-16-17(11-13)28-12-27-16/h1-7,10-11H,8-9,12H2,(H,21,26)(H,22,25)(H,23,24)/b15-10+
• InChIKey: CUXHHKPTXITLPC-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238519
• PubChem CID: 1588129

CALCULATED PROPERTIES

• Acid pKa: 3.6689188
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.4209236
• LogD (pH = 7.4): -1.9096259
• Log P: 1.4082316
• Molar Refractivity: 100.0689 cm^3
• Polarizability: 37.8877 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds