4-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-acetamidoprop-2-enamido]butanoic acid

• ChemBase ID: 183027
• Molecular Formular: C16H18N2O6
• Molecular Mass: 334.32392
• Monoisotopic Mass: 334.11648631
• SMILES: C(=C\c1cc2c(OCO2)cc1)(\C(=O)NCCCC(=O)O)/NC(=O)C
• Canonical SMILES: CC(=O)N/C(=C/c1ccc2c(c1)OCO2)/C(=O)NCCCC(=O)O
• InChI: InChI=1S/C16H18N2O6/c1-10(19)18-12(16(22)17-6-2-3-15(20)21)7-11-4-5-13-14(8-11)24-9-23-13/h4-5,7-8H,2-3,6,9H2,1H3,(H,17,22)(H,18,19)(H,20,21)/b12-7+
• InChIKey: JIQAQMVFGDMTTO-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-acetamidoprop-2-enamido]butanoic acid
• IUPAC Traditional name: 4-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-acetamidoprop-2-enamido]butanoic acid

Database IDs

• PubChem SID: 164238937
• PubChem CID: 1760902

CALCULATED PROPERTIES

• Acid pKa: 3.9199085
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7445202
• LogD (pH = 7.4): -3.360863
• Log P: -0.15728156
• Molar Refractivity: 84.1534 cm^3
• Polarizability: 32.24414 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