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

• ChemBase ID: 211061
• Molecular Formular: C22H21NO8
• Molecular Mass: 427.40404
• Monoisotopic Mass: 427.12671664
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)C(O)C)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)C(O)C
• InChI: InChI=1S/C22H21NO8/c1-12(24)20(22(27)28)23-19(25)11-30-15-7-8-16-17(10-15)31-18(21(16)26)9-13-3-5-14(29-2)6-4-13/h3-10,12,20,24H,11H2,1-2H3,(H,23,25)(H,27,28)/b18-9-/t12?,20-/m0/s1
• InChIKey: YSZJKTQRCNOGKF-UVZHZNHYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266971
• PubChem CID: 16403637

CALCULATED PROPERTIES

• Acid pKa: 2.9876838
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.2757269
• LogD (pH = 7.4): -2.27799
• Log P: 1.1980611
• Molar Refractivity: 109.3172 cm^3
• Polarizability: 41.955593 Å^3
• Polar Surface Area: 131.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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