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

• ChemBase ID: 212937
• Molecular Formular: C24H23NO10
• Molecular Mass: 485.44012
• Monoisotopic Mass: 485.13219594
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)CCC(=O)O)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C24H23NO10/c1-32-17-7-3-13(9-19(17)33-2)10-20-23(29)15-5-4-14(11-18(15)35-20)34-12-21(26)25-16(24(30)31)6-8-22(27)28/h3-5,7,9-11,16H,6,8,12H2,1-2H3,(H,25,26)(H,27,28)(H,30,31)/b20-10-/t16-/m0/s1
• InChIKey: AHZYDVINWDSKSH-OBLBUWMUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268847
• PubChem CID: 16404759

CALCULATED PROPERTIES

• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 2.869971
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -3.0179129
• LogD (pH = 7.4): -5.4782944
• Log P: 1.3175741
• Molar Refractivity: 120.6083 cm^3
• Polarizability: 46.29565 Å^3
• Polar Surface Area: 157.69 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds