(2R)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 183136
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)N[C@@H](C(=O)O)C)C)cc2)c1ccccc1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)N[C@@H](C(=O)O)C
• InChI: InChI=1S/C21H19NO6/c1-12(21(25)26)22-20(24)13(2)27-15-8-9-16-17(14-6-4-3-5-7-14)11-19(23)28-18(16)10-15/h3-13H,1-2H3,(H,22,24)(H,25,26)/t12-,13?/m1/s1
• InChIKey: BJJSPDHIKYCUPO-PZORYLMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}propanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanamido}propanoic acid

Database IDs

• PubChem SID: 164239046
• PubChem CID: 16395624

CALCULATED PROPERTIES

• Acid pKa: 3.2235835
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3140052
• LogD (pH = 7.4): -0.872087
• Log P: 2.5691154
• Molar Refractivity: 109.4404 cm^3
• Polarizability: 38.765713 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomer
• Classification: Rare Derivatives of Natural Compounds