methyl (2R)-2-[2-(6-azanyl-3,5-dicyano-pyridin-1-ium-2-yl)sulfanylethanoylamino]-4-methyl-pentanoate

Systemtic Name: methyl (2R)-2-[2-(6-azanyl-3,5-dicyano-pyridin-1-ium-2-yl)sulfanylethanoylamino]-4-methyl-pentanoate Openeye Name: methyl (2R)-2-[[2-(6-amino-3,5-dicyano-pyridin-1-ium-2-yl)sulfanylacetyl]amino]-4-methyl-pentanoate CAS Name: (2R)-2-[[2-[(6-amino-3,5-dicyano-2-pyridin-1-iumyl)thio]-1-oxoethyl]amino]-4-methylpentanoic acid methyl ester IUPAC Name: methyl (2R)-2-[[2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanylacetyl]amino]-4-methylpentanoate Traditional Name: (2R)-2-[[2-[(6-amino-3,5-dicyano-pyridin-1-ium-2-yl)thio]acetyl]amino]-4-methyl-valeric acid methyl ester Formula: C16H20N5O3S+ MolecularWeight: 362.4267

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)OC)NC(=O)CSC1=C(C=C(C(=[NH+]1)N)C#N)C#N

Isomeric SMILES

CC(C)C[C@H](C(=O)OC)NC(=O)CSC1=C(C=C(C(=[NH+]1)N)C#N)C#N

InChI

InChI=1S/C16H19N5O3S/c1-9(2)4-12(16(23)24-3)20-13(22)8-25-15-11(7-18)5-10(6-17)14(19)21-15/h5,9,12H,4,8H2,1-3H3,(H2,19,21)(H,20,22)/p+1/t12-/m1/s1