(2R)-2-(2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)propanoic acid

• ChemBase ID: 221254
• Molecular Formular: C22H21NO8
• Molecular Mass: 427.40404
• Monoisotopic Mass: 427.12671664
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@@H](C(=O)O)C)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)N[C@@H](C(=O)O)C
• InChI: InChI=1S/C22H21NO8/c1-12(22(26)27)23-19(24)11-29-14-8-9-15-18(10-14)30-13(2)21(20(15)25)31-17-7-5-4-6-16(17)28-3/h4-10,12H,11H2,1-3H3,(H,23,24)(H,26,27)/t12-/m1/s1
• InChIKey: BTXUVJQGXORQMY-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)propanoic acid
• IUPAC Traditional name: (2R)-2-(2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy}acetamido)propanoic acid

Database IDs

• PubChem SID: 164277164
• PubChem CID: 24280972

CALCULATED PROPERTIES

• Acid pKa: 2.9843955
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.4220737
• LogD (pH = 7.4): -1.4217141
• Log P: 2.0547032
• Molar Refractivity: 109.6429 cm^3
• Polarizability: 41.942924 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds