ethyl (3S)-1-[(2R)-2-acetamido-3-(3-chloranyl-4-methyl-phenyl)sulfanyl-propanoyl]piperidine-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(2R)-2-acetamido-3-(3-chloranyl-4-methyl-phenyl)sulfanyl-propanoyl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[(2R)-2-acetamido-3-(3-chloro-4-methyl-phenyl)sulfanyl-propanoyl]piperidine-3-carboxylate CAS Name: (3S)-1-[(2R)-2-acetamido-3-[(3-chloro-4-methylphenyl)thio]-1-oxopropyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2R)-2-acetamido-3-(3-chloro-4-methylphenyl)sulfanylpropanoyl]piperidine-3-carboxylate Traditional Name: (3S)-1-[(2R)-2-acetamido-3-[(3-chloro-4-methyl-phenyl)thio]propanoyl]nipecotic acid ethyl ester Formula: C20H27ClN2O4S MolecularWeight: 426.95738

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C(=O)C(CSC2=CC(=C(C=C2)C)Cl)NC(=O)C

Isomeric SMILES

CCOC(=O)[C@H]1CCCN(C1)C(=O)[C@H](CSC2=CC(=C(C=C2)C)Cl)NC(=O)C

InChI

InChI=1S/C20H27ClN2O4S/c1-4-27-20(26)15-6-5-9-23(11-15)19(25)18(22-14(3)24)12-28-16-8-7-13(2)17(21)10-16/h7-8,10,15,18H,4-6,9,11-12H2,1-3H3,(H,22,24)/t15-,18-/m0/s1