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

• ChemBase ID: 213114
• Molecular Formular: C25H25NO11
• Molecular Mass: 515.4661
• Monoisotopic Mass: 515.14276063
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)CCC(=O)O)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)CCC(=O)O)OC
• InChI: InChI=1S/C25H25NO11/c1-33-17-11-20(35-3)19(34-2)8-13(17)9-21-24(30)15-5-4-14(10-18(15)37-21)36-12-22(27)26-16(25(31)32)6-7-23(28)29/h4-5,8-11,16H,6-7,12H2,1-3H3,(H,26,27)(H,28,29)(H,31,32)/b21-9-/t16-/m0/s1
• InChIKey: MQZKJTLYRFBRKD-JRLSWLOKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269024
• PubChem CID: 16404863

CALCULATED PROPERTIES

• Acid pKa: 2.869934
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): -3.1756434
• LogD (pH = 7.4): -5.6359797
• Log P: 1.1599028
• Molar Refractivity: 127.0715 cm^3
• Polarizability: 48.850933 Å^3
• Polar Surface Area: 166.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds