1.0 2019-10-16 14:29:48 UTC 2019-10-16 14:29:48 UTC FDB093728 Iberin-glutathione C15H26N4O7S3 470.57 470.096362715 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid CS(=O)CCCN=C(S)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O InChI=1S/C15H26N4O7S3/c1-29(26)6-2-5-17-15(27)28-8-10(13(23)18-7-12(21)22)19-11(20)4-3-9(16)14(24)25/h9-10H,2-8,16H2,1H3,(H,17,27)(H,18,23)(H,19,20)(H,21,22)(H,24,25) VSDUBRGHFZYNJY-UHFFFAOYSA-N belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Alpha amino acids Amino acids Carbonyl compounds Carboximidic acids Carboxylic acids Dicarboxylic acids and derivatives Dithiohemiacetals Fatty acids and conjugates Hemiacetals Hydrocarbon derivatives Monoalkylamines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Sulfinyl compounds Sulfoxides Aliphatic acyclic compound Alpha peptide Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Dicarboxylic acid or derivatives Dithiohemiacetal Fatty acid Hemiacetal Hydrocarbon derivative N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Sulfenyl compound Sulfinyl compound Sulfoxide logp -1.11 ALOGPS logs -3.30 ALOGPS solubility 2.36e-01 g/l ALOGPS logp -5 ChemAxon pka_strongest_acidic 1.82 ChemAxon pka_strongest_basic 9.54 ChemAxon iupac 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid ChemAxon average_mass 470.57 ChemAxon mono_mass 470.096362715 ChemAxon smiles CS(=O)CCCN=C(S)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O ChemAxon formula C15H26N4O7S3 ChemAxon inchi InChI=1S/C15H26N4O7S3/c1-29(26)6-2-5-17-15(27)28-8-10(13(23)18-7-12(21)22)19-11(20)4-3-9(16)14(24)25/h9-10H,2-8,16H2,1H3,(H,17,27)(H,18,23)(H,19,20)(H,21,22)(H,24,25) ChemAxon inchikey VSDUBRGHFZYNJY-UHFFFAOYSA-N ChemAxon polar_surface_area 195.23 ChemAxon refractivity 113.44 ChemAxon polarizability 47.68 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 82708 Specdb::MsMs 1013603 Specdb::MsMs 1013604 Specdb::MsMs 1013605 Specdb::MsMs 1137329 Specdb::MsMs 1137330 Specdb::MsMs 1137331 FOBI:030648