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

• ChemBase ID: 212811
• Molecular Formular: C27H23NO8
• Molecular Mass: 489.47342
• Monoisotopic Mass: 489.1423667
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C27H23NO8/c1-34-19-8-4-17(5-9-19)13-24-26(31)21-11-10-20(14-23(21)36-24)35-15-25(30)28-22(27(32)33)12-16-2-6-18(29)7-3-16/h2-11,13-14,22,29H,12,15H2,1H3,(H,28,30)(H,32,33)/b24-13-/t22-/m0/s1
• InChIKey: DQEFSBWPGXNJCO-XIERNQRLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268721
• PubChem CID: 16404677

CALCULATED PROPERTIES

• Acid pKa: 3.107756
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.8176765
• LogD (pH = 7.4): -0.28253898
• Log P: 3.181157
• Molar Refractivity: 129.9546 cm^3
• Polarizability: 49.637684 Å^3
• Polar Surface Area: 131.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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