tert-butyl 3-(3-methylbutanoylperoxycarbonyl)-8-oxidanylidene-7-(2-phenylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: tert-butyl 3-(3-methylbutanoylperoxycarbonyl)-8-oxidanylidene-7-(2-phenylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: tert-butyl 3-(3-methylbutanoylperoxycarbonyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 3-[(3-methyl-1-oxobutyl)dioxy-oxomethyl]-8-oxo-7-[(1-oxo-2-phenylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-(3-methylbutanoylperoxycarbonyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 3-isovalerylperoxycarbonyl-8-keto-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester Formula: C25H30N2O8S MolecularWeight: 518.5793

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)OOC(=O)C1=C(N2C(C(C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)OC(C)(C)C

Isomeric SMILES

CC(C)CC(=O)OOC(=O)C1=C(N2C(C(C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)OC(C)(C)C

InChI

InChI=1S/C25H30N2O8S/c1-14(2)11-18(29)34-35-23(31)16-13-36-22-19(26-17(28)12-15-9-7-6-8-10-15)21(30)27(22)20(16)24(32)33-25(3,4)5/h6-10,14,19,22H,11-13H2,1-5H3,(H,26,28)