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

• ChemBase ID: 212262
• Molecular Formular: C29H27NO10
• Molecular Mass: 549.52538
• Monoisotopic Mass: 549.16349607
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)OC
• InChI: InChI=1S/C29H27NO10/c1-36-22-14-25(38-3)24(37-2)11-17(22)12-26-28(33)20-9-8-19(13-23(20)40-26)39-15-27(32)30-21(29(34)35)10-16-4-6-18(31)7-5-16/h4-9,11-14,21,31H,10,15H2,1-3H3,(H,30,32)(H,34,35)/b26-12-/t21-/m0/s1
• InChIKey: PLFOCKXSQUANJS-XHJTYRDXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268172
• PubChem CID: 16404355

CALCULATED PROPERTIES

• Acid pKa: 3.1077178
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): 0.50229865
• LogD (pH = 7.4): -0.59788734
• Log P: 2.8658147
• Molar Refractivity: 142.881 cm^3
• Polarizability: 54.724556 Å^3
• Polar Surface Area: 149.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds