[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] (5S,7R)-3-oxidanyladamantane-1-carboxylate

Systemtic Name: [2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] (5S,7R)-3-oxidanyladamantane-1-carboxylate Openeye Name: [2-(2-benzylsulfanylethylamino)-2-oxo-ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate CAS Name: (5S,7R)-3-hydroxy-1-adamantanecarboxylic acid [2-oxo-2-[2-(phenylmethylthio)ethylamino]ethyl] ester IUPAC Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate Traditional Name: (5S,7R)-3-hydroxyadamantane-1-carboxylic acid [2-[2-(benzylthio)ethylamino]-2-keto-ethyl] ester Formula: C22H29NO4S MolecularWeight: 403.53496

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)O)C(=O)OCC(=O)NCCSCC4=CC=CC=C4

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)O)C(=O)OCC(=O)NCCSCC4=CC=CC=C4

InChI

InChI=1S/C22H29NO4S/c24-19(23-6-7-28-14-16-4-2-1-3-5-16)13-27-20(25)21-9-17-8-18(10-21)12-22(26,11-17)15-21/h1-5,17-18,26H,6-15H2,(H,23,24)/t17-,18+,21?,22?