Molecule ID: 118987290

IUPAC Name: (2S)-2-acetamido-6-(1,4-dihydroxynonan-3-ylamino)hexanoic acid

Description: The molecule is an L-lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with acetic acid and the epsilon-amino nitrogen carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with N(2)-acetyl-L-lysine, the epsilon amino group of lysine reacting with the double bond function of HNE via formation of a Michael adduct.

SMILES: CCCCCC(O)C(CCO)NCCCC[C@H](N=C(C)O)C(=O)O

SELFIES: [C][C][C][C][C][C][Branch1][C][O][C][Branch1][Ring2][C][C][O][N][C][C][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C17H34N2O5/c1-3-4-5-9-16(22)14(10-12-20)18-11-7-6-8-15(17(23)24)19-13(2)21/h14-16,18,20,22H,3-12H2,1-2H3,(H,19,21)(H,23,24)/t14?,15-,16?/m0/s1

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: -1.0