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

• ChemBase ID: 211297
• 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)CC(C)C)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C24H25NO7/c1-14(2)10-19(24(28)29)25-22(26)13-31-17-8-9-18-20(12-17)32-21(23(18)27)11-15-4-6-16(30-3)7-5-15/h4-9,11-12,14,19H,10,13H2,1-3H3,(H,25,26)(H,28,29)/b21-11-/t19-/m0/s1
• InChIKey: GNLFRONJKXMUMA-POJBONIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267207
• PubChem CID: 16403784

CALCULATED PROPERTIES

• Acid pKa: 3.2917538
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8918285
• LogD (pH = 7.4): -0.34532946
• Log P: 3.0825062
• Molar Refractivity: 117.0283 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