2-(butanoylamino)-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanyl-1H-imidazol-3-ium-4-yl]propanoic acid

Systemtic Name: 2-(butanoylamino)-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanyl-1H-imidazol-3-ium-4-yl]propanoic acid Openeye Name: 2-(butanoylamino)-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanyl-1H-imidazol-3-ium-4-yl]propanoic acid CAS Name: 3-[3-[(2-chlorophenyl)methyl]-2-(propylthio)-1H-imidazol-3-ium-4-yl]-2-(1-oxobutylamino)propanoic acid IUPAC Name: 2-(butanoylamino)-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanyl-1H-imidazol-3-ium-4-yl]propanoic acid Traditional Name: 2-butyramido-3-[3-(2-chlorobenzyl)-2-(propylthio)-1H-imidazol-3-ium-4-yl]propionic acid Formula: C20H27ClN3O3S+ MolecularWeight: 424.96468

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC(CC1=CNC(=[N+]1CC2=CC=CC=C2Cl)SCCC)C(=O)O

Isomeric SMILES

CCCC(=O)NC(CC1=CNC(=[N+]1CC2=CC=CC=C2Cl)SCCC)C(=O)O

InChI

InChI=1S/C20H26ClN3O3S/c1-3-7-18(25)23-17(19(26)27)11-15-12-22-20(28-10-4-2)24(15)13-14-8-5-6-9-16(14)21/h5-6,8-9,12,17H,3-4,7,10-11,13H2,1-2H3,(H2,23,25,26,27)/p+1