2-[[1-(2-azanyl-3-sulfanyl-propyl)pyrrolidin-1-ium-1-yl]methoxy-(3-phenylpropanoyl)amino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[[1-(2-azanyl-3-sulfanyl-propyl)pyrrolidin-1-ium-1-yl]methoxy-(3-phenylpropanoyl)amino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[1-(2-amino-3-sulfanyl-propyl)pyrrolidin-1-ium-1-yl]methoxy-(3-phenylpropanoyl)amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[1-(2-amino-3-mercaptopropyl)-1-pyrrolidin-1-iumyl]methoxy-(1-oxo-3-phenylpropyl)amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[1-(2-amino-3-sulfanylpropyl)pyrrolidin-1-ium-1-yl]methoxy-(3-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[1-(2-amino-3-mercapto-propyl)pyrrolidin-1-ium-1-yl]methoxy-hydrocinnamoyl-amino]-4-(methylthio)butyric acid Formula: C22H36N3O4S2+ MolecularWeight: 470.66894

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)N(C(=O)CCC1=CC=CC=C1)OC[N+]2(CCCC2)CC(CS)N

Isomeric SMILES

CSCCC(C(=O)O)N(C(=O)CCC1=CC=CC=C1)OC[N+]2(CCCC2)CC(CS)N

InChI

InChI=1S/C22H35N3O4S2/c1-31-14-11-20(22(27)28)24(21(26)10-9-18-7-3-2-4-8-18)29-17-25(12-5-6-13-25)15-19(23)16-30/h2-4,7-8,19-20H,5-6,9-17,23H2,1H3,(H-,27,28,30)/p+1