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

Systemtic Name: ethyl (3S)-1-[(2R)-2-acetamido-3-(4-phenoxyphenyl)sulfanyl-propanoyl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[(2R)-2-acetamido-3-(4-phenoxyphenyl)sulfanyl-propanoyl]piperidine-3-carboxylate CAS Name: (3S)-1-[(2R)-2-acetamido-1-oxo-3-[(4-phenoxyphenyl)thio]propyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2R)-2-acetamido-3-(4-phenoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxylate Traditional Name: (3S)-1-[(2R)-2-acetamido-3-[(4-phenoxyphenyl)thio]propanoyl]nipecotic acid ethyl ester Formula: C25H30N2O5S MolecularWeight: 470.5811

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C(=O)C(CSC2=CC=C(C=C2)OC3=CC=CC=C3)NC(=O)C

Isomeric SMILES

CCOC(=O)[C@H]1CCCN(C1)C(=O)[C@H](CSC2=CC=C(C=C2)OC3=CC=CC=C3)NC(=O)C

InChI

InChI=1S/C25H30N2O5S/c1-3-31-25(30)19-8-7-15-27(16-19)24(29)23(26-18(2)28)17-33-22-13-11-21(12-14-22)32-20-9-5-4-6-10-20/h4-6,9-14,19,23H,3,7-8,15-17H2,1-2H3,(H,26,28)/t19-,23-/m0/s1