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

Systemtic Name: 2-[2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]-2-sulfanyl-propanoic acid Openeye Name: 2-[2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]-2-sulfanyl-propanoic acid CAS Name: 2-mercapto-2-[2-oxo-1-[(4-phenoxyphenyl)methyl]-1-pyrrolidin-1-iumyl]propanoic acid IUPAC Name: 2-[2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]-2-sulfanylpropanoic acid Traditional Name: 2-[2-keto-1-(4-phenoxybenzyl)pyrrolidin-1-ium-1-yl]-2-mercapto-propionic acid Formula: C20H22NO4S+ MolecularWeight: 372.45798

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21NO4S/c1-20(26,19(23)24)21(13-5-8-18(21)22)14-15-9-11-17(12-10-15)25-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H-,23,24,26)/p+1