Molecule ID: 118987328

IUPAC Name: (2S)-2-acetamido-3-[1-(1,4-dihydroxynonan-3-yl)imidazol-4-yl]propanoic acid

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

SMILES: CCCCCC(O)C(CCO)n1cnc(C[C@H](N=C(C)O)C(=O)O)c1

SELFIES: [C][C][C][C][C][C][Branch1][C][O][C][Branch1][Ring2][C][C][O][N][C][=N][C][Branch1][S][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=Branch1][C][=O][O][=C][Ring1][=C]

InChI: InChI=1S/C17H29N3O5/c1-3-4-5-6-16(23)15(7-8-21)20-10-13(18-11-20)9-14(17(24)25)19-12(2)22/h10-11,14-16,21,23H,3-9H2,1-2H3,(H,19,22)(H,24,25)/t14-,15?,16?/m0/s1

Molecular Properties:
- Polar Surface Area: 125.0 Ų
- LogP: 0.6