methyl (2R)-2-{2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamido}propanoate

• ChemBase ID: 185987
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@@H](C(=O)OC)C)cc2)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1)C
• InChI: InChI=1S/C21H19NO6/c1-13(21(25)26-2)22-19(23)12-27-15-8-9-16-18(10-15)28-11-17(20(16)24)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,22,23)/t13-/m1/s1
• InChIKey: PUQRIBKJBZOSOK-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamido}propanoate
• IUPAC Traditional name: methyl (2R)-2-{2-[(4-oxo-3-phenylchromen-7-yl)oxy]acetamido}propanoate

Database IDs

• PubChem SID: 164241897
• PubChem CID: 5557936

CALCULATED PROPERTIES

• Acid pKa: 11.381404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.267255
• LogD (pH = 7.4): 2.2672153
• Log P: 2.2672555
• Molar Refractivity: 100.3545 cm^3
• Polarizability: 38.998318 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds