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

• ChemBase ID: 211753
• Molecular Formular: C22H21NO9
• Molecular Mass: 443.40344
• Monoisotopic Mass: 443.12163126
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)CO)cc2
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C22H21NO9/c1-29-16-6-3-12(7-18(16)30-2)8-19-21(26)14-5-4-13(9-17(14)32-19)31-11-20(25)23-15(10-24)22(27)28/h3-9,15,24H,10-11H2,1-2H3,(H,23,25)(H,27,28)/b19-8-/t15-/m0/s1
• InChIKey: BMTLEIZNIKPUDP-CPIUSTHESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267663
• PubChem CID: 16404052

CALCULATED PROPERTIES

• Acid pKa: 2.88041
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -1.9464133
• LogD (pH = 7.4): -2.8633833
• Log P: 0.6238149
• Molar Refractivity: 111.3616 cm^3
• Polarizability: 42.679806 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds