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

• ChemBase ID: 211893
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C23H23NO7/c1-13(2)21(23(27)28)24-20(25)12-30-16-8-9-17-18(11-16)31-19(22(17)26)10-14-4-6-15(29-3)7-5-14/h4-11,13,21H,12H2,1-3H3,(H,24,25)(H,27,28)/b19-10-/t21-/m0/s1
• InChIKey: ONCLHHWNHMTIME-LYFUXTGPSA-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)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164267803
• PubChem CID: 16404136

CALCULATED PROPERTIES

• Acid pKa: 3.1949878
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.43389148
• LogD (pH = 7.4): -0.73043144
• Log P: 2.7158914
• Molar Refractivity: 112.3503 cm^3
• Polarizability: 43.12698 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds