5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 184464
• Molecular Formular: C28H25NO7
• Molecular Mass: 487.5006
• Monoisotopic Mass: 487.16310215
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C(NC(=O)OCc1ccccc1)C(C)C)c1ccccc1
• Canonical SMILES: O=C(NC(C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C28H25NO7/c1-17(2)26(29-28(33)34-16-18-9-5-3-6-10-18)27(32)35-20-13-21(30)25-22(31)15-23(36-24(25)14-20)19-11-7-4-8-12-19/h3-15,17,26,30H,16H2,1-2H3,(H,29,33)
• InChIKey: IYYCRXVIECFMLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164240374
• PubChem CID: 5883203

CALCULATED PROPERTIES

• Acid pKa: 8.118982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.6147866
• LogD (pH = 7.4): 5.5405955
• Log P: 5.6158214
• Molar Refractivity: 132.6137 cm^3
• Polarizability: 51.014107 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds