1.0 2019-10-16 14:29:51 UTC 2019-10-16 14:29:51 UTC FDB093729 Iberin-N-acetyl-cysteine C10H18N2O4S3 326.44 326.04287059 2-[(1-hydroxyethylidene)amino]-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid 2-[(1-hydroxyethylidene)amino]-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid CC(O)=NC(CSC(S)=NCCCS(C)=O)C(O)=O InChI=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 acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Acetamides Carbonyl compounds Carboxylic acids Cysteine and derivatives Dithiocarbamic acid esters Fatty acids and conjugates Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Secondary carboxylic acid amides Sulfenyl compounds Sulfinyl compounds Sulfoxides Acetamide Aliphatic acyclic compound Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives Dithiocarbamic acid ester Fatty acid Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organosulfur compound Secondary carboxylic acid amide Sulfenyl compound Sulfinyl compound Sulfoxide logp 0.76 ALOGPS logs -2.97 ALOGPS solubility 3.47e-01 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 3.37 ChemAxon pka_strongest_basic 4.43 ChemAxon iupac 2-[(1-hydroxyethylidene)amino]-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid ChemAxon average_mass 326.44 ChemAxon mono_mass 326.04287059 ChemAxon smiles CC(O)=NC(CSC(S)=NCCCS(C)=O)C(O)=O ChemAxon formula C10H18N2O4S3 ChemAxon inchi InChI=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) ChemAxon inchikey RBVJIAJZFANPKT-UHFFFAOYSA-N ChemAxon polar_surface_area 99.32 ChemAxon refractivity 81.47 ChemAxon polarizability 33.13 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 136868 Specdb::CMs 144602 Specdb::NmrOneD 75232 Specdb::NmrOneD 75233 Specdb::NmrOneD 75234 Specdb::NmrOneD 75235 Specdb::NmrOneD 75236 Specdb::NmrOneD 75237 Specdb::NmrOneD 75238 Specdb::NmrOneD 75239 Specdb::NmrOneD 75240 Specdb::NmrOneD 75241 Specdb::NmrOneD 75242 Specdb::NmrOneD 75243 Specdb::NmrOneD 75244 Specdb::NmrOneD 75245 Specdb::NmrOneD 75246 Specdb::NmrOneD 75247 Specdb::NmrOneD 75248 Specdb::NmrOneD 75249 Specdb::NmrOneD 75250 Specdb::NmrOneD 75251 Specdb::MsMs 3053561 Specdb::MsMs 3053562 Specdb::MsMs 3053563 Specdb::MsMs 3116646 Specdb::MsMs 3116647 Specdb::MsMs 3116648 FOBI:030646