(2S)-2-(2-{[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)-3-hydroxybutanoic acid

• ChemBase ID: 212652
• Molecular Formular: C23H23NO9
• Molecular Mass: 457.43002
• Monoisotopic Mass: 457.13728132
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)C(O)C)cc2
• Canonical SMILES: COc1cc(OC)ccc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)C(O)C
• InChI: InChI=1S/C23H23NO9/c1-12(25)21(23(28)29)24-20(26)11-32-15-6-7-16-18(10-15)33-19(22(16)27)8-13-4-5-14(30-2)9-17(13)31-3/h4-10,12,21,25H,11H2,1-3H3,(H,24,26)(H,28,29)/b19-8-/t12?,21-/m0/s1
• InChIKey: QPKAPQHTDBQWEC-IGFLRJEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamido)-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164268562
• PubChem CID: 16404580

CALCULATED PROPERTIES

• Acid pKa: 2.9876385
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -1.4334394
• LogD (pH = 7.4): -2.4356678
• Log P: 1.0403899
• Molar Refractivity: 115.7804 cm^3
• Polarizability: 44.506275 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds