3-[[2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]sulfanylcarbonylamino]propanoic acid

Systemtic Name: 3-[[2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]sulfanylcarbonylamino]propanoic acid Openeye Name: 3-[[2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]sulfanylcarbonylamino]propanoic acid CAS Name: 3-[[oxo-[[2-oxo-1-[(4-phenoxyphenyl)methyl]-1-pyrrolidin-1-iumyl]thio]methyl]amino]propanoic acid IUPAC Name: 3-[[2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]sulfanylcarbonylamino]propanoic acid Traditional Name: 3-[[[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:

C1CC(=O)[N+](C1)(CC2=CC=C(C=C2)OC3=CC=CC=C3)SC(=O)NCCC(=O)O

Isomeric SMILES

C1CC(=O)[N+](C1)(CC2=CC=C(C=C2)OC3=CC=CC=C3)SC(=O)NCCC(=O)O

InChI

InChI=1S/C21H22N2O5S/c24-19-7-4-14-23(19,29-21(27)22-13-12-20(25)26)15-16-8-10-18(11-9-16)28-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-15H2,(H-,22,25,26,27)/p+1