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

• ChemBase ID: 213230
• Molecular Formular: C23H21NO10
• Molecular Mass: 471.41354
• Monoisotopic Mass: 471.11654588
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2
• Canonical SMILES: COc1cc(OC)ccc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)CC(=O)O
• InChI: InChI=1S/C23H21NO10/c1-31-13-4-3-12(17(8-13)32-2)7-19-22(28)15-6-5-14(9-18(15)34-19)33-11-20(25)24-16(23(29)30)10-21(26)27/h3-9,16H,10-11H2,1-2H3,(H,24,25)(H,26,27)(H,29,30)/b19-7-/t16-/m0/s1
• InChIKey: BBJXCABWCUMADO-WXRNRBFESA-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)butanedioic acid
• IUPAC Traditional name: (2S)-2-(2-{[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamido)butanedioic acid

Database IDs

• PubChem SID: 164269140
• PubChem CID: 16404936

CALCULATED PROPERTIES

• Acid pKa: 2.8538527
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -2.3707726
• LogD (pH = 7.4): -5.0472646
• Log P: 1.0289129
• Molar Refractivity: 115.8533 cm^3
• Polarizability: 44.472324 Å^3
• Polar Surface Area: 157.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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