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

Systemtic Name: (3R)-1-[(2S)-2-acetamido-3-(4-butylphenyl)sulfanyl-propanoyl]piperidine-3-carboxamide Openeye Name: (3R)-1-[(2S)-2-acetamido-3-(4-butylphenyl)sulfanyl-propanoyl]piperidine-3-carboxamide CAS Name: (3R)-1-[(2S)-2-acetamido-3-[(4-butylphenyl)thio]-1-oxopropyl]-3-piperidinecarboxamide IUPAC Name: (3R)-1-[(2S)-2-acetamido-3-(4-butylphenyl)sulfanylpropanoyl]piperidine-3-carboxamide Traditional Name: (3R)-1-[(2S)-2-acetamido-3-[(4-butylphenyl)thio]propanoyl]nipecotamide Formula: C21H31N3O3S MolecularWeight: 405.55414

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H31N3O3S/c1-3-4-6-16-8-10-18(11-9-16)28-14-19(23-15(2)25)21(27)24-12-5-7-17(13-24)20(22)26/h8-11,17,19H,3-7,12-14H2,1-2H3,(H2,22,26)(H,23,25)/t17-,19-/m1/s1