2-[2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]-2-sulfanyl-butanoic acid

Systemtic Name: 2-[2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]-2-sulfanyl-butanoic acid Openeye Name: 2-[2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]-2-sulfanyl-butanoic acid CAS Name: 2-mercapto-2-[2-oxo-1-[(4-phenoxyphenyl)methyl]-1-pyrrolidin-1-iumyl]butanoic acid IUPAC Name: 2-[2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]-2-sulfanylbutanoic acid Traditional Name: 2-[2-keto-1-(4-phenoxybenzyl)pyrrolidin-1-ium-1-yl]-2-mercapto-butyric acid Formula: C21H24NO4S+ MolecularWeight: 386.48456

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)O)([N+]1(CCCC1=O)CC2=CC=C(C=C2)OC3=CC=CC=C3)S

Isomeric SMILES

CCC(C(=O)O)([N+]1(CCCC1=O)CC2=CC=C(C=C2)OC3=CC=CC=C3)S

InChI

InChI=1S/C21H23NO4S/c1-2-21(27,20(24)25)22(14-6-9-19(22)23)15-16-10-12-18(13-11-16)26-17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,6,9,14-15H2,1H3,(H-,24,25,27)/p+1