(2R)-2-(2-{[(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)-3-phenylpropanoic acid

• ChemBase ID: 215439
• Molecular Formular: C27H23NO7
• Molecular Mass: 473.47402
• Monoisotopic Mass: 473.14745208
• SMILES: C\1(=C/c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](C(=O)O)Cc1ccccc1)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C\1/Oc2c(C1=O)ccc(c2)OCC(=O)N[C@@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C27H23NO7/c1-33-19-9-7-18(8-10-19)14-24-26(30)21-12-11-20(15-23(21)35-24)34-16-25(29)28-22(27(31)32)13-17-5-3-2-4-6-17/h2-12,14-15,22H,13,16H2,1H3,(H,28,29)(H,31,32)/b24-14+/t22-/m1/s1
• InChIKey: NCQYQQCGSLKVKP-SGCYSOCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{[(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-(2-{[(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164271349
• PubChem CID: 16406026

CALCULATED PROPERTIES

• Acid pKa: 3.292541
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2947912
• LogD (pH = 7.4): 0.057050433
• Log P: 3.4847224
• Molar Refractivity: 127.9737 cm^3
• Polarizability: 49.0072 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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