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

• ChemBase ID: 181006
• Molecular Formular: C21H20N2O6
• Molecular Mass: 396.3933
• Monoisotopic Mass: 396.13213637
• SMILES: C(=C\c1cc2c(OCO2)cc1)(/NC(=O)c1ccccc1)\C(=O)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)/NC(=O)c1ccccc1
• InChI: InChI=1S/C21H20N2O6/c24-19(25)7-4-10-22-21(27)16(23-20(26)15-5-2-1-3-6-15)11-14-8-9-17-18(12-14)29-13-28-17/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,22,27)(H,23,26)(H,24,25)/b16-11+
• InChIKey: QTPFUIAGPZZARX-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236916
• PubChem CID: 1747821

CALCULATED PROPERTIES

• Acid pKa: 3.8934631
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.084519655
• LogD (pH = 7.4): -1.5202593
• Log P: 1.6968929
• Molar Refractivity: 104.8239 cm^3
• Polarizability: 39.718987 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds