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

• ChemBase ID: 212206
• Molecular Formular: C22H21NO8
• Molecular Mass: 427.40404
• Monoisotopic Mass: 427.12671664
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)C)cc2
• Canonical SMILES: COc1cc(OC)ccc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C22H21NO8/c1-12(22(26)27)23-20(24)11-30-15-6-7-16-18(10-15)31-19(21(16)25)8-13-4-5-14(28-2)9-17(13)29-3/h4-10,12H,11H2,1-3H3,(H,23,24)(H,26,27)/b19-8-/t12-/m0/s1
• InChIKey: DPQRMPYBGMXGEK-SEAWGRMISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268116
• PubChem CID: 16404317

CALCULATED PROPERTIES

• Acid pKa: 2.98422
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.8062114
• LogD (pH = 7.4): -1.8057128
• Log P: 1.6707249
• Molar Refractivity: 109.8179 cm^3
• Polarizability: 42.01085 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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