(2S)-2-(2-{[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 215206
• Molecular Formular: C24H25NO8S
• Molecular Mass: 487.5222
• Monoisotopic Mass: 487.13008777
• SMILES: C\1(=C/c2c(ccc(c2)OC)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/c1cc(OC)ccc1OC)/C2=O
• InChI: InChI=1S/C24H25NO8S/c1-30-15-5-7-19(31-2)14(10-15)11-21-23(27)17-6-4-16(12-20(17)33-21)32-13-22(26)25-18(24(28)29)8-9-34-3/h4-7,10-12,18H,8-9,13H2,1-3H3,(H,25,26)(H,28,29)/b21-11+/t18-/m0/s1
• InChIKey: CLLAWAZVBYEKMJ-NIQDBXHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164271116
• PubChem CID: 16405828

CALCULATED PROPERTIES

• Acid pKa: 3.2087712
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.05310362
• LogD (pH = 7.4): -1.1217362
• Log P: 2.322153
• Molar Refractivity: 126.9066 cm^3
• Polarizability: 48.736336 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds