methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-methyl-butanoate tetrafluoroborate

Systemtic Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-methyl-butanoate tetrafluoroborate Openeye Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-methyl-butanoate tetrafluoroborate CAS Name: (2S)-2-[[[(1-butyl-2-pyridin-1-iumyl)methylamino]-oxomethyl]amino]-3-methylbutanoic acid methyl ester tetrafluoroborate IUPAC Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-methylbutanoate tetrafluoroborate Traditional Name: (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-methyl-butyric acid methyl ester tetrafluoroborate Formula: C17H28BF4N3O3 MolecularWeight: 409.227133

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Descriptors Computed from Structure

Canonical SMILES:

[B-](F)(F)(F)F.CCCC[N+]1=CC=CC=C1CNC(=O)NC(C(C)C)C(=O)OC

Isomeric SMILES

[B-](F)(F)(F)F.CCCC[N+]1=CC=CC=C1CNC(=O)N[C@@H](C(C)C)C(=O)OC

InChI

InChI=1S/C17H27N3O3.BF4/c1-5-6-10-20-11-8-7-9-14(20)12-18-17(22)19-15(13(2)3)16(21)23-4;2-1(3,4)5/h7-9,11,13,15H,5-6,10,12H2,1-4H3,(H-,18,19,22);/q;-1/p+1/t15-;/m0./s1