(2S)-2-(2-{[(2E)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)butanedioic acid

• ChemBase ID: 216107
• Molecular Formular: C24H23NO11
• Molecular Mass: 501.43952
• Monoisotopic Mass: 501.12711056
• SMILES: C\1(=C/c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2
• Canonical SMILES: COc1cc(/C=C\2/Oc3c(C2=O)ccc(c3)OCC(=O)N[C@H](C(=O)O)CC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C24H23NO11/c1-32-18-7-12(8-19(33-2)23(18)34-3)6-17-22(29)14-5-4-13(9-16(14)36-17)35-11-20(26)25-15(24(30)31)10-21(27)28/h4-9,15H,10-11H2,1-3H3,(H,25,26)(H,27,28)(H,30,31)/b17-6+/t15-/m0/s1
• InChIKey: LLBJCKPMQRGFSF-CVBXNJQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[(2E)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)butanedioic acid
• IUPAC Traditional name: (2S)-2-(2-{[(2E)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetamido)butanedioic acid

Database IDs

• PubChem SID: 164272017
• PubChem CID: 16406557

CALCULATED PROPERTIES

• Acid pKa: 2.8538911
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): -2.5283773
• LogD (pH = 7.4): -5.2048984
• Log P: 0.8712416
• Molar Refractivity: 122.3165 cm^3
• Polarizability: 47.029778 Å^3
• Polar Surface Area: 166.92 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds