tert-butyl (3S)-3-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: tert-butyl (3S)-3-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: tert-butyl (3S)-3-[[(1S)-1-methoxycarbonyl-3-methylsulfanyl-propyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: (3S)-3-[[[(2S)-1-methoxy-4-(methylthio)-1-oxobutan-2-yl]amino]-oxomethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl (3S)-3-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: (3S)-3-[[(1S)-1-carbomethoxy-3-(methylthio)propyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Formula: C21H30N2O5S MolecularWeight: 422.5383

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(C)(C)OC(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)N[C@@H](CCSC)C(=O)OC

InChI

InChI=1S/C21H30N2O5S/c1-21(2,3)28-20(26)23-13-15-9-7-6-8-14(15)12-17(23)18(24)22-16(10-11-29-5)19(25)27-4/h6-9,16-17H,10-13H2,1-5H3,(H,22,24)/t16-,17-/m0/s1