2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoate; 2,2,2-tris(fluoranyl)ethanoic acid; tetrafluoroborate

Systemtic Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoate; 2,2,2-tris(fluoranyl)ethanoic acid; tetrafluoroborate Openeye Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-methyl-pentanoate; 2,2,2-trifluoroacetic acid; tetrafluoroborate CAS Name: (2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-4-methylpentanoic acid 2-(3-methyl-1-imidazol-3-iumyl)ethyl ester; 2,2,2-trifluoroacetic acid; tetrafluoroborate IUPAC Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate; 2,2,2-trifluoroacetic acid; tetrafluoroborate Traditional Name: (2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-methyl-valeric acid 2-(3-methylimidazol-3-ium-1-yl)ethyl ester; 2,2,2-trifluoroacetic acid; tetrafluoroborate Formula: C23H32BF7N4O5 MolecularWeight: 588.323802

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Descriptors Computed from Structure

Canonical SMILES:

[B-](F)(F)(F)F.CC(C)CC(C(=O)OCCN1C=C[N+](=C1)C)NC(=O)C(CC2=CC=CC=C2)N.C(=O)(C(F)(F)F)O

Isomeric SMILES

[B-](F)(F)(F)F.CC(C)C[C@@H](C(=O)OCCN1C=C[N+](=C1)C)NC(=O)[C@H](CC2=CC=CC=C2)N.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C21H30N4O3.C2HF3O2.BF4/c1-16(2)13-19(21(27)28-12-11-25-10-9-24(3)15-25)23-20(26)18(22)14-17-7-5-4-6-8-17;3-2(4,5)1(6)7;2-1(3,4)5/h4-10,15-16,18-19H,11-14,22H2,1-3H3;(H,6,7);/q;;-1/p+1/t18-,19-;;/m0../s1