Molecule ID: 90659347

IUPAC Name: 2-[[2-amino-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoyl]amino]acetic acid

Description: The molecule is a dipeptide that is cysteinylglycine in which the thiol hydrogen has been replaced by a 4-hydroxy-1-oxononan-3-yl group. It has a role as a Brassica napus metabolite. It is a dipeptide, a hydroxyaldehyde, an aliphatic sulfide and a secondary alcohol.

SMILES: CCCCCC(O)C(CC=O)SCC(N)C(O)=NCC(=O)O

SELFIES: [C][C][C][C][C][C][Branch1][C][O][C][Branch1][Ring2][C][C][=O][S][C][C][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C14H26N2O5S/c1-2-3-4-5-11(18)12(6-7-17)22-9-10(15)14(21)16-8-13(19)20/h7,10-12,18H,2-6,8-9,15H2,1H3,(H,16,21)(H,19,20)

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: -2.2