2-[1-(2-azanyl-3-sulfanyl-propanoyl)-2,7-bis(oxidanylidene)azepan-1-ium-1-yl]-3-methyl-butanoic acid

Systemtic Name: 2-[1-(2-azanyl-3-sulfanyl-propanoyl)-2,7-bis(oxidanylidene)azepan-1-ium-1-yl]-3-methyl-butanoic acid Openeye Name: 2-[1-(2-amino-3-sulfanyl-propanoyl)-2,7-dioxo-azepan-1-ium-1-yl]-3-methyl-butanoic acid CAS Name: 2-[1-(2-amino-3-mercapto-1-oxopropyl)-2,7-dioxo-1-azepan-1-iumyl]-3-methylbutanoic acid IUPAC Name: 2-[1-(2-amino-3-sulfanylpropanoyl)-2,7-dioxoazepan-1-ium-1-yl]-3-methylbutanoic acid Traditional Name: 2-[1-(2-amino-3-mercapto-propanoyl)-2,7-diketo-azepan-1-ium-1-yl]-3-methyl-butyric acid Formula: C14H23N2O5S+ MolecularWeight: 331.40782

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)[N+]1(C(=O)CCCCC1=O)C(=O)C(CS)N

Isomeric SMILES

CC(C)C(C(=O)O)[N+]1(C(=O)CCCCC1=O)C(=O)C(CS)N

InChI

InChI=1S/C14H22N2O5S/c1-8(2)12(14(20)21)16(13(19)9(15)7-22)10(17)5-3-4-6-11(16)18/h8-9,12H,3-7,15H2,1-2H3,(H-,20,21,22)/p+1