3-(4-bromophenoxy)-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 191902
• Molecular Formular: C25H26BrNO7
• Molecular Mass: 532.38044
• Monoisotopic Mass: 531.08926418
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc2)Oc1ccc(Br)cc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)Br)C(C)C
• InChI: InChI=1S/C25H26BrNO7/c1-14(2)21(27-24(30)34-25(3,4)5)23(29)33-17-10-11-18-19(12-17)31-13-20(22(18)28)32-16-8-6-15(26)7-9-16/h6-14,21H,1-5H3,(H,27,30)
• InChIKey: DRCBMUIRXHBEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenoxy)-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 3-(4-bromophenoxy)-4-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164247812
• PubChem CID: 3664274

CALCULATED PROPERTIES

• Acid pKa: 12.738414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.6267495
• LogD (pH = 7.4): 5.6267476
• Log P: 5.6267495
• Molar Refractivity: 127.9928 cm^3
• Polarizability: 49.797005 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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