(2R)-2-(2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)propanoic acid

• ChemBase ID: 216092
• Molecular Formular: C23H23NO9
• Molecular Mass: 457.43002
• Monoisotopic Mass: 457.13728132
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](C(=O)O)C)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCC(=O)N[C@@H](C(=O)O)C)cc(c1OC)OC
• InChI: InChI=1S/C23H23NO9/c1-12(23(27)28)24-20(25)11-32-14-5-6-15-16(10-14)33-17(21(15)26)7-13-8-18(29-2)22(31-4)19(9-13)30-3/h5-10,12H,11H2,1-4H3,(H,24,25)(H,27,28)/b17-7-/t12-/m1/s1
• InChIKey: MYIUGIUSZUYLNF-JGSGYBEMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272002
• PubChem CID: 16406546

CALCULATED PROPERTIES

• Acid pKa: 2.9842665
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.96384054
• LogD (pH = 7.4): -1.9633788
• Log P: 1.5130535
• Molar Refractivity: 116.2811 cm^3
• Polarizability: 44.56162 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds