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

Systemtic Name: ethyl (3R)-1-[(2S)-2-acetamido-3-(4-butylphenyl)sulfanyl-propanoyl]piperidine-3-carboxylate Openeye Name: ethyl (3R)-1-[(2S)-2-acetamido-3-(4-butylphenyl)sulfanyl-propanoyl]piperidine-3-carboxylate CAS Name: (3R)-1-[(2S)-2-acetamido-3-[(4-butylphenyl)thio]-1-oxopropyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3R)-1-[(2S)-2-acetamido-3-(4-butylphenyl)sulfanylpropanoyl]piperidine-3-carboxylate Traditional Name: (3R)-1-[(2S)-2-acetamido-3-[(4-butylphenyl)thio]propanoyl]nipecotic acid ethyl ester Formula: C23H34N2O4S MolecularWeight: 434.59206

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)SCC(C(=O)N2CCCC(C2)C(=O)OCC)NC(=O)C

Isomeric SMILES

CCCCC1=CC=C(C=C1)SC[C@H](C(=O)N2CCC[C@H](C2)C(=O)OCC)NC(=O)C

InChI

InChI=1S/C23H34N2O4S/c1-4-6-8-18-10-12-20(13-11-18)30-16-21(24-17(3)26)22(27)25-14-7-9-19(15-25)23(28)29-5-2/h10-13,19,21H,4-9,14-16H2,1-3H3,(H,24,26)/t19-,21-/m1/s1