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

• ChemBase ID: 212304
• Molecular Formular: C23H23NO9
• Molecular Mass: 457.43002
• Monoisotopic Mass: 457.13728132
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)C)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C23H23NO9/c1-12(23(27)28)24-19(25)11-32-14-6-7-15-17(10-14)33-18(20(15)26)9-13-5-8-16(29-2)22(31-4)21(13)30-3/h5-10,12H,11H2,1-4H3,(H,24,25)(H,27,28)/b18-9-/t12-/m0/s1
• InChIKey: INAPSRNZRWBOPA-PGQWVYTBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268214
• PubChem CID: 16404378

CALCULATED PROPERTIES

• Acid pKa: 2.9842176
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.9638849
• LogD (pH = 7.4): -1.9633845
• Log P: 1.5130535
• Molar Refractivity: 116.2811 cm^3
• Polarizability: 44.563046 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds