1.02010-04-08 22:05:54 UTC2019-11-26 02:59:30 UTCFDB003689S-N-MethylcysteineS-n-methylcysteine, also known as (2r)-2-amino-3-(methylsulfanyl)propanoic acid or 3-(methylthio)-L-alanine, is a member of the class of compounds known as L-cysteine-s-conjugates. L-cysteine-s-conjugates are compounds containing L-cysteine where the thio-group is conjugated. S-n-methylcysteine is soluble (in water) and a moderately acidic compound (based on its pKa). S-n-methylcysteine can be found in soft-necked garlic, which makes S-n-methylcysteine a potential biomarker for the consumption of this food product. S-n-methylcysteine can be found primarily in blood and urine. C4H9NO2S135.185135.035399227(2R)-2-amino-3-(methylsulfanyl)propanoic acidS-methylcysteine1187-84-4CSC[C@H](N)C(O)=OInChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1IDIDJDIHTAOVLG-VKHMYHEASA-N belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated.L-cysteine-S-conjugatesOrganic compoundsOrganic acids and derivativesCarboxylic acids and derivativesAmino acids, peptides, and analoguesAliphatic acyclic compoundsAmino acidsCarbonyl compoundsCarboxylic acidsDialkylthioethersHydrocarbon derivativesL-alpha-amino acidsMonoalkylaminesMonocarboxylic acids and derivativesOrganic oxidesOrganopnictogen compoundsSulfenyl compoundsAliphatic acyclic compoundAlpha-amino acidAmineAmino acidCarbonyl groupCarboxylic acidDialkylthioetherHydrocarbon derivativeL-alpha-amino acidL-cysteine-s-conjugateMonocarboxylic acid or derivativesOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundOrganosulfur compoundPrimary aliphatic aminePrimary amineSulfenyl compoundThioetherS-alkyl-L-cysteinelogp-2.21logs-0.31solubility6.58e+01 g/llogp-2.4pka_strongest_acidic2.44pka_strongest_basic9.15iupac(2R)-2-amino-3-(methylsulfanyl)propanoic acidaverage_mass135.185mono_mass135.035399227smilesCSC[C@H](N)C(O)=OformulaC4H9NO2SinchiInChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1inchikeyIDIDJDIHTAOVLG-VKHMYHEASA-Npolar_surface_area63.32refractivity32.87polarizability13.56rotatable_bond_count3acceptor_count3donor_count2physiological_charge0formal_charge0Specdb::NmrOneD1855Specdb::NmrTwoD1795Specdb::CMs1028Specdb::CMs1129Specdb::CMs6761Specdb::CMs28267Specdb::CMs31394Specdb::CMs31395Specdb::CMs38273Specdb::MsMs2007Specdb::MsMs2008Specdb::MsMs2009Specdb::MsMs5731Specdb::MsMs249570Specdb::MsMs249571Specdb::MsMs249572Specdb::MsMs269511Specdb::MsMs269512Specdb::MsMs269513Specdb::MsMs3599399Specdb::MsMs3599400Specdb::MsMs3599401Specdb::MsMs3599402Specdb::MsMs3599403Specdb::MsMs3599404Soft-necked garlicType 1specificAllium sativum L. var. sativum4682