(2R)-3-hydroxy-2-(2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)butanoic acid

• ChemBase ID: 213112
• Molecular Formular: C24H25NO10
• Molecular Mass: 487.456
• Monoisotopic Mass: 487.14784601
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](C(=O)O)C(O)C)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@@H](C(=O)O)C(O)C
• InChI: InChI=1S/C24H25NO10/c1-12(26)20(24(29)30)25-19(27)11-34-14-6-7-15-17(10-14)35-18(21(15)28)9-13-5-8-16(31-2)23(33-4)22(13)32-3/h5-10,12,20,26H,11H2,1-4H3,(H,25,27)(H,29,30)/b18-9-/t12?,20-/m1/s1
• InChIKey: ATJLWONXKUAKEK-DJNRISCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-hydroxy-2-(2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)butanoic acid
• IUPAC Traditional name: (2R)-3-hydroxy-2-(2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetamido)butanoic acid

Database IDs

• PubChem SID: 164269022
• PubChem CID: 16404862

CALCULATED PROPERTIES

• Acid pKa: 2.9876363
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -1.5911126
• LogD (pH = 7.4): -2.5933394
• Log P: 0.8827186
• Molar Refractivity: 122.2436 cm^3
• Polarizability: 47.060688 Å^3
• Polar Surface Area: 149.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds