2-oxo-4-phenyl-2H-chromen-7-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase ID: 198186
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)CCCNC(=O)OC(C)(C)C)cc2)c1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H25NO6/c1-24(2,3)31-23(28)25-13-7-10-21(26)29-17-11-12-18-19(16-8-5-4-6-9-16)15-22(27)30-20(18)14-17/h4-6,8-9,11-12,14-15H,7,10,13H2,1-3H3,(H,25,28)
• InChIKey: GAPKJDLMDLXBDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-phenyl-2H-chromen-7-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 2-oxo-4-phenylchromen-7-yl 4-[(tert-butoxycarbonyl)amino]butanoate

Database IDs

• PubChem SID: 164254096
• PubChem CID: 1752649

CALCULATED PROPERTIES

• Acid pKa: 14.988036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9174607
• LogD (pH = 7.4): 3.9174607
• Log P: 3.9174607
• Molar Refractivity: 123.9208 cm^3
• Polarizability: 44.51637 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