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

Systemtic Name: 2-[(3S)-1-(5-piperidin-1-ylcarbonyl-6-propylsulfanyl-pyridin-2-yl)piperidin-3-yl]ethanoic acid Openeye Name: 2-[(3S)-1-[5-(piperidine-1-carbonyl)-6-propylsulfanyl-2-pyridyl]-3-piperidyl]acetic acid CAS Name: 2-[(3S)-1-[5-[oxo(1-piperidinyl)methyl]-6-(propylthio)-2-pyridinyl]-3-piperidinyl]acetic acid IUPAC Name: 2-[(3S)-1-[5-(piperidine-1-carbonyl)-6-propylsulfanylpyridin-2-yl]piperidin-3-yl]acetic acid Traditional Name: 2-[(3S)-1-[5-(piperidine-1-carbonyl)-6-(propylthio)-2-pyridyl]-3-piperidyl]acetic acid Formula: C21H31N3O3S MolecularWeight: 405.55414

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=C(C=CC(=N1)N2CCCC(C2)CC(=O)O)C(=O)N3CCCCC3

Isomeric SMILES

CCCSC1=C(C=CC(=N1)N2CCC[C@H](C2)CC(=O)O)C(=O)N3CCCCC3

InChI

InChI=1S/C21H31N3O3S/c1-2-13-28-20-17(21(27)23-10-4-3-5-11-23)8-9-18(22-20)24-12-6-7-16(15-24)14-19(25)26/h8-9,16H,2-7,10-15H2,1H3,(H,25,26)/t16-/m0/s1