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

• ChemBase ID: 215145
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: C\1(=C/c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)C(CC)C)cc2
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)O/C(=C/c1ccc(cc1)OC)/C2=O)C
• InChI: InChI=1S/C24H25NO7/c1-4-14(2)22(24(28)29)25-21(26)13-31-17-9-10-18-19(12-17)32-20(23(18)27)11-15-5-7-16(30-3)8-6-15/h5-12,14,22H,4,13H2,1-3H3,(H,25,26)(H,28,29)/b20-11+/t14?,22-/m0/s1
• InChIKey: IQOBEVFBOJQNRA-CJALNMSJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271055
• PubChem CID: 16405778

CALCULATED PROPERTIES

• Acid pKa: 3.2880554
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.96627563
• LogD (pH = 7.4): -0.26814517
• Log P: 3.16046
• Molar Refractivity: 116.9513 cm^3
• Polarizability: 44.96058 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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