1.0 2010-04-08 22:05:54 UTC 2025-11-18 22:53:38 UTC FDB003691 S-Propylcysteine sulphoxide S-propylcysteine sulphoxide, also known as pcso, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. S-propylcysteine sulphoxide is soluble (in water) and a moderately acidic compound (based on its pKa). S-propylcysteine sulphoxide can be found in soft-necked garlic, which makes S-propylcysteine sulphoxide a potential biomarker for the consumption of this food product. C6H13NO3S 179.237 179.061613977 (2R)-2-amino-3-(propane-1-sulfinyl)propanoic acid (2R)-2-amino-3-(propane-1-sulfinyl)propanoic acid CCCS(=O)C[C@H](N)C(O)=O InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-,11?/m0/s1 JZKMSAGUCSIIAH-ITZCMCNPSA-N belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. L-alpha-amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Amino acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Sulfinyl compounds Sulfoxides Aliphatic acyclic compound Amine Amino acid Carbonyl group Carboxylic acid Hydrocarbon derivative L-alpha-amino acid Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Sulfinyl compound Sulfoxide logp -2.02 ALOGPS logs -0.73 ALOGPS solubility 3.33e+01 g/l ALOGPS logp -3.6 ChemAxon pka_strongest_acidic 1.92 ChemAxon pka_strongest_basic 8.45 ChemAxon iupac (2R)-2-amino-3-(propane-1-sulfinyl)propanoic acid ChemAxon average_mass 179.237 ChemAxon mono_mass 179.061613977 ChemAxon smiles CCCS(=O)C[C@H](N)C(O)=O ChemAxon formula C6H13NO3S ChemAxon inchi InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-,11?/m0/s1 ChemAxon inchikey JZKMSAGUCSIIAH-ITZCMCNPSA-N ChemAxon polar_surface_area 80.39 ChemAxon refractivity 43.83 ChemAxon polarizability 18.22 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 53193 Specdb::MsMs 53194 Specdb::MsMs 53195 Specdb::MsMs 175371 Specdb::MsMs 175372 Specdb::MsMs 175373 Specdb::MsMs 3599408 Specdb::MsMs 3599409 Specdb::MsMs 3599410 Specdb::MsMs 3599411 Specdb::MsMs 3599412 Specdb::MsMs 3599413 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682