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

• ChemBase ID: 198040
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)C(NC(=O)OC(C)(C)C)CC)cc2)c1ccccc1
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H25NO6/c1-5-19(25-23(28)31-24(2,3)4)22(27)29-16-11-12-17-18(15-9-7-6-8-10-15)14-21(26)30-20(17)13-16/h6-14,19H,5H2,1-4H3,(H,25,28)
• InChIKey: INFZQDRIPCCQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253950
• PubChem CID: 4256087

CALCULATED PROPERTIES

• Acid pKa: 12.808646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.483073
• LogD (pH = 7.4): 4.483072
• Log P: 4.483073
• Molar Refractivity: 123.4843 cm^3
• Polarizability: 44.516212 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds