[1-(tert-butylcarbamoylamino)-1-oxidanylidene-propan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: [1-(tert-butylcarbamoylamino)-1-oxidanylidene-propan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [2-(tert-butylcarbamoylamino)-1-methyl-2-oxo-ethyl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [1-[[(tert-butylamino)-oxomethyl]amino]-1-oxopropan-2-yl] ester IUPAC Name: [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-esyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-(tert-butylcarbamoylamino)-2-keto-1-methyl-ethyl] ester Formula: C20H29N3O6S MolecularWeight: 439.52576

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)OC(C)C(=O)NC(=O)NC(C)(C)C

Isomeric SMILES

CCS(=O)(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)OC(C)C(=O)NC(=O)NC(C)(C)C

InChI

InChI=1S/C20H29N3O6S/c1-6-30(27,28)23-12-15-10-8-7-9-14(15)11-16(23)18(25)29-13(2)17(24)21-19(26)22-20(3,4)5/h7-10,13,16H,6,11-12H2,1-5H3,(H2,21,22,24,26)/t13?,16-/m0/s1