Molecule ID: 46878528

IUPAC Name: (2S)-2-amino-6-[3-[(5S)-5-amino-5-carboxypentyl]-5-methylimidazol-3-ium-1-yl]hexanoic acid

Description: The molecule is an imidazolium ion formed via cyclo-dimerisation of L-lysine and methylglyoxal. It has a role as an epitope. It is an imidazolium ion, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.

SMILES: Cc1c[n+](CCCC[C@H](N)C(=O)O)cn1CCCC[C@H](N)C(=O)O

SELFIES: [C][C][=C][N+1][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][=C][N][Ring1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H28N4O4/c1-12-10-19(8-4-2-6-13(17)15(21)22)11-20(12)9-5-3-7-14(18)16(23)24/h10-11,13-14H,2-9,17-18H2,1H3,(H-,21,22,23,24)/p+1/t13-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: -4.6