2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 181942
• Molecular Formular: C26H21NO6
• Molecular Mass: 443.44804
• Monoisotopic Mass: 443.1368874
• SMILES: C(=O)(C(NC(=O)OCc1ccccc1)Cc1ccccc1)Oc1cc2oc(=O)ccc2cc1
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(=O)cc2)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C26H21NO6/c28-24-14-12-20-11-13-21(16-23(20)33-24)32-25(29)22(15-18-7-3-1-4-8-18)27-26(30)31-17-19-9-5-2-6-10-19/h1-14,16,22H,15,17H2,(H,27,30)
• InChIKey: GZYMTIWFYVKRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164237852
• PubChem CID: 3587311

CALCULATED PROPERTIES

• Acid pKa: 12.939639
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8541923
• LogD (pH = 7.4): 4.8541913
• Log P: 4.8541923
• Molar Refractivity: 120.8336 cm^3
• Polarizability: 46.740044 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds