ethyl (3R,6R)-5-oxidanylidene-6-(2-phenylethanoylamino)-1,4-thiazepane-3-carboxylate

Systemtic Name: ethyl (3R,6R)-5-oxidanylidene-6-(2-phenylethanoylamino)-1,4-thiazepane-3-carboxylate Openeye Name: ethyl (3R,6R)-5-oxo-6-[(2-phenylacetyl)amino]-1,4-thiazepane-3-carboxylate CAS Name: (3R,6R)-5-oxo-6-[(1-oxo-2-phenylethyl)amino]-1,4-thiazepane-3-carboxylic acid ethyl ester IUPAC Name: ethyl (3R,6R)-5-oxo-6-[(2-phenylacetyl)amino]-1,4-thiazepane-3-carboxylate Traditional Name: (3R,6R)-5-keto-6-[(2-phenylacetyl)amino]-1,4-thiazepane-3-carboxylic acid ethyl ester Formula: C16H20N2O4S MolecularWeight: 336.406

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CSCC(C(=O)N1)NC(=O)CC2=CC=CC=C2

Isomeric SMILES

CCOC(=O)[C@@H]1CSC[C@@H](C(=O)N1)NC(=O)CC2=CC=CC=C2

InChI

InChI=1S/C16H20N2O4S/c1-2-22-16(21)13-10-23-9-12(15(20)18-13)17-14(19)8-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,17,19)(H,18,20)/t12-,13-/m0/s1