tert-butyl (3S)-3-(tert-butylcarbamoyl)-7-[2-(oxidanylamino)-2-oxidanylidene-ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: tert-butyl (3S)-3-(tert-butylcarbamoyl)-7-[2-(oxidanylamino)-2-oxidanylidene-ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: tert-butyl (3S)-3-(tert-butylcarbamoyl)-7-[2-(hydroxyamino)-2-oxo-ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: (3S)-3-[(tert-butylamino)-oxomethyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl (3S)-3-(tert-butylcarbamoyl)-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: (3S)-3-(tert-butylcarbamoyl)-7-[2-(hydroxyamino)-2-keto-ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Formula: C21H31N3O6 MolecularWeight: 421.48734

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C1CC2=C(CN1C(=O)OC(C)(C)C)C=C(C=C2)OCC(=O)NO

Isomeric SMILES

CC(C)(C)NC(=O)[C@@H]1CC2=C(CN1C(=O)OC(C)(C)C)C=C(C=C2)OCC(=O)NO

InChI

InChI=1S/C21H31N3O6/c1-20(2,3)22-18(26)16-10-13-7-8-15(29-12-17(25)23-28)9-14(13)11-24(16)19(27)30-21(4,5)6/h7-9,16,28H,10-12H2,1-6H3,(H,22,26)(H,23,25)/t16-/m0/s1