2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-pyridin-2-yl]piperidin-3-yl]ethanoic acid

Systemtic Name: 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-pyridin-2-yl]piperidin-3-yl]ethanoic acid Openeye Name: 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridyl]-3-piperidyl]acetic acid CAS Name: 2-[(3S)-1-[5-[(cyclohexylamino)-oxomethyl]-6-(propylthio)-2-pyridinyl]-3-piperidinyl]acetic acid IUPAC Name: 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]piperidin-3-yl]acetic acid Traditional Name: 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylthio)-2-pyridyl]-3-piperidyl]acetic acid Formula: C22H33N3O3S MolecularWeight: 419.58072

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=C(C=CC(=N1)N2CCCC(C2)CC(=O)O)C(=O)NC3CCCCC3

Isomeric SMILES

CCCSC1=C(C=CC(=N1)N2CCC[C@H](C2)CC(=O)O)C(=O)NC3CCCCC3

InChI

InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1