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

• ChemBase ID: 215702
• Molecular Formular: C29H27NO9
• Molecular Mass: 533.52598
• Monoisotopic Mass: 533.16858145
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCC(=O)N[C@H](C(=O)O)Cc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C29H27NO9/c1-35-24-13-18(14-25(36-2)28(24)37-3)12-23-27(32)20-10-9-19(15-22(20)39-23)38-16-26(31)30-21(29(33)34)11-17-7-5-4-6-8-17/h4-10,12-15,21H,11,16H2,1-3H3,(H,30,31)(H,33,34)/b23-12-/t21-/m0/s1
• InChIKey: KJDXRTHTLSYZDU-DZCITIIWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271612
• PubChem CID: 16406264

CALCULATED PROPERTIES

• Acid pKa: 3.2925375
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 0.9794453
• LogD (pH = 7.4): -0.2582929
• Log P: 3.16938
• Molar Refractivity: 140.9001 cm^3
• Polarizability: 54.085102 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds