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

• ChemBase ID: 181358
• Molecular Formular: C15H16N2O6
• Molecular Mass: 320.29734
• Monoisotopic Mass: 320.10083624
• SMILES: C(=C\c1cc2c(OCO2)cc1)(\C(=O)NCCC(=O)O)/NC(=O)C
• Canonical SMILES: CC(=O)N/C(=C/c1ccc2c(c1)OCO2)/C(=O)NCCC(=O)O
• InChI: InChI=1S/C15H16N2O6/c1-9(18)17-11(15(21)16-5-4-14(19)20)6-10-2-3-12-13(7-10)23-8-22-12/h2-3,6-7H,4-5,8H2,1H3,(H,16,21)(H,17,18)(H,19,20)/b11-6+
• InChIKey: JTQSYXYEJIQZGU-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237268
• PubChem CID: 1594524

CALCULATED PROPERTIES

• Acid pKa: 3.9482791
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.005486
• LogD (pH = 7.4): -3.6341147
• Log P: -0.44594276
• Molar Refractivity: 79.3984 cm^3
• Polarizability: 30.420177 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds