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

• ChemBase ID: 211047
• Molecular Formular: C22H19NO9
• Molecular Mass: 441.38756
• Monoisotopic Mass: 441.10598119
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)CC(=O)O
• InChI: InChI=1S/C22H19NO9/c1-30-13-4-2-12(3-5-13)8-18-21(27)15-7-6-14(9-17(15)32-18)31-11-19(24)23-16(22(28)29)10-20(25)26/h2-9,16H,10-11H2,1H3,(H,23,24)(H,25,26)(H,28,29)/b18-8-/t16-/m0/s1
• InChIKey: KUCDSPHBCLBMJW-PKXKBNNOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266957
• PubChem CID: 16403626

CALCULATED PROPERTIES

• Acid pKa: 2.8538947
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -2.2130282
• LogD (pH = 7.4): -4.8895516
• Log P: 1.1865842
• Molar Refractivity: 109.3901 cm^3
• Polarizability: 41.916504 Å^3
• Polar Surface Area: 148.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds