3-phenylpropyl 2-[(2R)-1-(2,2-dimethylpropanoylcarbamothioyl)-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: 3-phenylpropyl 2-[(2R)-1-(2,2-dimethylpropanoylcarbamothioyl)-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: 3-phenylpropyl 2-[(2R)-1-(2,2-dimethylpropanoylcarbamothioyl)-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[(2R)-1-[[(2,2-dimethyl-1-oxopropyl)amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 2-[(2R)-1-(2,2-dimethylpropanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[(2R)-3-keto-1-(pivaloylthiocarbamoyl)piperazin-2-yl]acetic acid 3-phenylpropyl ester Formula: C21H29N3O4S MolecularWeight: 419.53766

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCCC2=CC=CC=C2

Isomeric SMILES

CC(C)(C)C(=O)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OCCCC2=CC=CC=C2

InChI

InChI=1S/C21H29N3O4S/c1-21(2,3)19(27)23-20(29)24-12-11-22-18(26)16(24)14-17(25)28-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,22,26)(H,23,27,29)/t16-/m1/s1