6-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]hexanoic acid

• ChemBase ID: 183227
• Molecular Formular: C23H24N2O6
• Molecular Mass: 424.44646
• Monoisotopic Mass: 424.1634365
• SMILES: C(=C\c1cc2c(OCO2)cc1)(/NC(=O)c1ccccc1)\C(=O)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)/NC(=O)c1ccccc1
• InChI: InChI=1S/C23H24N2O6/c26-21(27)9-5-2-6-12-24-23(29)18(25-22(28)17-7-3-1-4-8-17)13-16-10-11-19-20(14-16)31-15-30-19/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12,15H2,(H,24,29)(H,25,28)(H,26,27)/b18-13+
• InChIKey: XBJFSWRCQBCOHM-QGOAFFKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]hexanoic acid
• IUPAC Traditional name: 6-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]hexanoic acid

Database IDs

• PubChem SID: 164239137
• PubChem CID: 1761078

CALCULATED PROPERTIES

• Acid pKa: 4.3383656
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3971983
• LogD (pH = 7.4): -0.3487831
• Log P: 2.5860302
• Molar Refractivity: 114.0259 cm^3
• Polarizability: 43.384937 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds