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

• ChemBase ID: 211661
• Molecular Formular: C24H24N2O9
• Molecular Mass: 484.45536
• Monoisotopic Mass: 484.14818036
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)CCC(=O)N)cc2
• Canonical SMILES: COc1ccc(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)CCC(=O)N)OC
• InChI: InChI=1S/C24H24N2O9/c1-32-14-4-7-18(33-2)13(9-14)10-20-23(29)16-5-3-15(11-19(16)35-20)34-12-22(28)26-17(24(30)31)6-8-21(25)27/h3-5,7,9-11,17H,6,8,12H2,1-2H3,(H2,25,27)(H,26,28)(H,30,31)/b20-10-/t17-/m0/s1
• InChIKey: ZJVCVVBWTWNGIY-NAGKPISUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267571
• PubChem CID: 16403999

CALCULATED PROPERTIES

• Acid pKa: 3.0826828
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -1.8760614
• LogD (pH = 7.4): -2.95329
• Log P: 0.5106315
• Molar Refractivity: 122.4305 cm^3
• Polarizability: 46.95361 Å^3
• Polar Surface Area: 163.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds