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

• ChemBase ID: 212432
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](C(=O)O)C)cc2
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@@H](C(=O)O)C
• InChI: InChI=1S/C21H19NO7/c1-12(21(25)26)22-19(23)11-28-15-6-7-16-17(10-15)29-18(20(16)24)9-13-4-3-5-14(8-13)27-2/h3-10,12H,11H2,1-2H3,(H,22,23)(H,25,26)/b18-9-/t12-/m1/s1
• InChIKey: CLWYKMAUXAFYMK-HALGXTDHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268342
• PubChem CID: 16404454

CALCULATED PROPERTIES

• Acid pKa: 2.9842684
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.64849615
• LogD (pH = 7.4): -1.648036
• Log P: 1.8283961
• Molar Refractivity: 103.3547 cm^3
• Polarizability: 39.463585 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds