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

• ChemBase ID: 184275
• Molecular Formular: C23H24N2O6
• Molecular Mass: 424.44646
• Monoisotopic Mass: 424.1634365
• SMILES: C(=C\c1cc2c(OCO2)cc1)(\C(=O)NC(C(=O)O)CC(C)C)/NC(=O)c1ccccc1
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)/C(=C\c1ccc2c(c1)OCO2)/NC(=O)c1ccccc1)C
• InChI: InChI=1S/C23H24N2O6/c1-14(2)10-18(23(28)29)25-22(27)17(24-21(26)16-6-4-3-5-7-16)11-15-8-9-19-20(12-15)31-13-30-19/h3-9,11-12,14,18H,10,13H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/b17-11+
• InChIKey: AKKVZFLVDFONCT-GZTJUZNOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240185
• PubChem CID: 5759383

CALCULATED PROPERTIES

• Acid pKa: 3.408802
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.91447943
• LogD (pH = 7.4): -0.40670317
• Log P: 2.9940934
• Molar Refractivity: 113.537 cm^3
• Polarizability: 43.384937 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