tert-butyl (2S)-2-[[(2S)-1-oxidanylidene-1-[(phenylmethyl)amino]propan-2-yl]carbamothioyl]pyrrolidine-1-carboxylate

Systemtic Name: tert-butyl (2S)-2-[[(2S)-1-oxidanylidene-1-[(phenylmethyl)amino]propan-2-yl]carbamothioyl]pyrrolidine-1-carboxylate Openeye Name: tert-butyl (2S)-2-[[(1S)-2-(benzylamino)-1-methyl-2-oxo-ethyl]carbamothioyl]pyrrolidine-1-carboxylate CAS Name: (2S)-2-[[[(2S)-1-oxo-1-[(phenylmethyl)amino]propan-2-yl]amino]-sulfanylidenemethyl]-1-pyrrolidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl (2S)-2-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamothioyl]pyrrolidine-1-carboxylate Traditional Name: (2S)-2-[[(1S)-2-(benzylamino)-2-keto-1-methyl-ethyl]thiocarbamoyl]pyrrolidine-1-carboxylic acid tert-butyl ester Formula: C20H29N3O3S MolecularWeight: 391.52756

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC=CC=C1)NC(=S)C2CCCN2C(=O)OC(C)(C)C

Isomeric SMILES

C[C@@H](C(=O)NCC1=CC=CC=C1)NC(=S)[C@@H]2CCCN2C(=O)OC(C)(C)C

InChI

InChI=1S/C20H29N3O3S/c1-14(17(24)21-13-15-9-6-5-7-10-15)22-18(27)16-11-8-12-23(16)19(25)26-20(2,3)4/h5-7,9-10,14,16H,8,11-13H2,1-4H3,(H,21,24)(H,22,27)/t14-,16-/m0/s1