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

• ChemBase ID: 212003
• Molecular Formular: C23H23NO7S
• Molecular Mass: 457.49622
• Monoisotopic Mass: 457.11952308
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](C(=O)O)CCSC)cc2
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)OC)/C2=O
• InChI: InChI=1S/C23H23NO7S/c1-29-15-5-3-14(4-6-15)11-20-22(26)17-8-7-16(12-19(17)31-20)30-13-21(25)24-18(23(27)28)9-10-32-2/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,24,25)(H,27,28)/b20-11-/t18-/m1/s1
• InChIKey: LXZHYZGGSOOIFE-HDOAHBKWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267913
• PubChem CID: 16404198

CALCULATED PROPERTIES

• Acid pKa: 3.2088163
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.21081708
• LogD (pH = 7.4): -0.9640567
• Log P: 2.4798245
• Molar Refractivity: 120.4434 cm^3
• Polarizability: 46.192123 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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