ethyl (3S)-1-[(2S)-4-methylsulfanyl-2-(2-phenoxyethanoylamino)butanoyl]piperidine-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(2S)-4-methylsulfanyl-2-(2-phenoxyethanoylamino)butanoyl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[(2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]piperidine-3-carboxylate CAS Name: (3S)-1-[(2S)-4-(methylthio)-1-oxo-2-[(1-oxo-2-phenoxyethyl)amino]butyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]piperidine-3-carboxylate Traditional Name: (3S)-1-[(2S)-4-(methylthio)-2-[(2-phenoxyacetyl)amino]butanoyl]nipecotic acid ethyl ester Formula: C21H30N2O5S MolecularWeight: 422.5383

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C(=O)C(CCSC)NC(=O)COC2=CC=CC=C2

Isomeric SMILES

CCOC(=O)[C@H]1CCCN(C1)C(=O)[C@H](CCSC)NC(=O)COC2=CC=CC=C2

InChI

InChI=1S/C21H30N2O5S/c1-3-27-21(26)16-8-7-12-23(14-16)20(25)18(11-13-29-2)22-19(24)15-28-17-9-5-4-6-10-17/h4-6,9-10,16,18H,3,7-8,11-15H2,1-2H3,(H,22,24)/t16-,18-/m0/s1