Molecule ID: 51351807

IUPAC Name: (2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid

Description: The molecule is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group is substituted by a 2,3-bis(palmitoyloxy)propyl group. It has a role as a Toll-like receptor 2 agonist and a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid.

SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCC

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

InChI: InChI=1S/C38H73NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)44-31-34(32-46-33-35(39)38(42)43)45-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)/t34?,35-/m0/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 11.8