Molecule ID: 122228

IUPAC Name: (2S)-2-amino-6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid

Description: The molecule is an N-substituted pyrraline formed via Maillard reaction of L-lysine with glucose. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid and a N-substituted pyrraline.

SMILES: N[C@@H](CCCCn1c(C=O)ccc1CO)C(=O)O

SELFIES: [N][C@@H1][Branch2][Ring1][C][C][C][C][C][N][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18)/t11-/m0/s1

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: -3.0