1.02019-10-16 14:29:51 UTC2019-10-16 14:29:51 UTCFDB093729Iberin-N-acetyl-cysteineC10H18N2O4S3326.44326.042870592-[(1-hydroxyethylidene)amino]-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid2-[(1-hydroxyethylidene)amino]-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acidCC(O)=NC(CSC(S)=NCCCS(C)=O)C(O)=OInChI=1S/C10H18N2O4S3/c1-7(13)12-8(9(14)15)6-18-10(17)11-4-3-5-19(2)16/h8H,3-6H2,1-2H3,(H,11,17)(H,12,13)(H,14,15)RBVJIAJZFANPKT-UHFFFAOYSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.N-acyl-alpha amino acidsOrganic compoundsOrganic acids and derivativesCarboxylic acids and derivativesAmino acids, peptides, and analoguesAliphatic acyclic compoundsAcetamidesCarbonyl compoundsCarboxylic acidsCysteine and derivativesDithiocarbamic acid estersFatty acids and conjugatesHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesOrganonitrogen compoundsSecondary carboxylic acid amidesSulfenyl compoundsSulfinyl compoundsSulfoxidesAcetamideAliphatic acyclic compoundCarbonyl groupCarboxamide groupCarboxylic acidCysteine or derivativesDithiocarbamic acid esterFatty acidHydrocarbon derivativeMonocarboxylic acid or derivativesN-acyl-alpha-amino acidOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundSecondary carboxylic acid amideSulfenyl compoundSulfinyl compoundSulfoxidelogp0.76logs-2.97solubility3.47e-01 g/llogp-1.3pka_strongest_acidic3.37pka_strongest_basic4.43iupac2-[(1-hydroxyethylidene)amino]-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acidaverage_mass326.44mono_mass326.04287059smilesCC(O)=NC(CSC(S)=NCCCS(C)=O)C(O)=OformulaC10H18N2O4S3inchiInChI=1S/C10H18N2O4S3/c1-7(13)12-8(9(14)15)6-18-10(17)11-4-3-5-19(2)16/h8H,3-6H2,1-2H3,(H,11,17)(H,12,13)(H,14,15)inchikeyRBVJIAJZFANPKT-UHFFFAOYSA-Npolar_surface_area99.32refractivity81.47polarizability33.13rotatable_bond_count9acceptor_count6donor_count3physiological_charge-1formal_charge0Specdb::CMs136868Specdb::CMs144602Specdb::MsMs3053561Specdb::MsMs3053562Specdb::MsMs3053563Specdb::MsMs3116646Specdb::MsMs3116647Specdb::MsMs3116648Specdb::NmrOneD75232Specdb::NmrOneD75233Specdb::NmrOneD75234Specdb::NmrOneD75235Specdb::NmrOneD75236Specdb::NmrOneD75237Specdb::NmrOneD75238Specdb::NmrOneD75239Specdb::NmrOneD75240Specdb::NmrOneD75241Specdb::NmrOneD75242Specdb::NmrOneD75243Specdb::NmrOneD75244Specdb::NmrOneD75245Specdb::NmrOneD75246Specdb::NmrOneD75247Specdb::NmrOneD75248Specdb::NmrOneD75249Specdb::NmrOneD75250Specdb::NmrOneD75251FOBI:030646