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

• ChemBase ID: 212851
• Molecular Formular: C24H25NO8S
• Molecular Mass: 487.5222
• Monoisotopic Mass: 487.13008777
• SMILES: C\1(=C\c2c(c(OC)ccc2)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\c1cccc(c1OC)OC)/C2=O
• InChI: InChI=1S/C24H25NO8S/c1-30-18-6-4-5-14(23(18)31-2)11-20-22(27)16-8-7-15(12-19(16)33-20)32-13-21(26)25-17(24(28)29)9-10-34-3/h4-8,11-12,17H,9-10,13H2,1-3H3,(H,25,26)(H,28,29)/b20-11-/t17-/m1/s1
• InChIKey: ALWVJGZIYSIJGR-LELXDKESSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268761
• PubChem CID: 16404702

CALCULATED PROPERTIES

• Acid pKa: 3.2087712
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.05310356
• LogD (pH = 7.4): -1.1217362
• Log P: 2.322153
• Molar Refractivity: 126.9066 cm^3
• Polarizability: 48.738655 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds