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

Systemtic Name: 2-[[2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]sulfanylcarbonylamino]propanoic acid Openeye Name: 2-[[2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]sulfanylcarbonylamino]propanoic acid CAS Name: 2-[[oxo-[[2-oxo-1-[(4-phenoxyphenyl)methyl]-1-pyrrolidin-1-iumyl]thio]methyl]amino]propanoic acid IUPAC Name: 2-[[2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]sulfanylcarbonylamino]propanoic acid Traditional Name: 2-[[[2-keto-1-(4-phenoxybenzyl)pyrrolidin-1-ium-1-yl]thio]carbonylamino]propionic acid Formula: C21H23N2O5S+ MolecularWeight: 415.48272

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N2O5S/c1-15(20(25)26)22-21(27)29-23(13-5-8-19(23)24)14-16-9-11-18(12-10-16)28-17-6-3-2-4-7-17/h2-4,6-7,9-12,15H,5,8,13-14H2,1H3,(H-,22,25,26,27)/p+1