1.0 2020-04-06 12:21:29 UTC 2025-11-19 03:11:12 UTC FDB112106 Tyrosyl-Cysteine C12H16N2O4S 284.331 284.0830777 2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-sulfanylpropanoic acid 2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-sulfanylpropanoic acid NC(CC1=CC=C(O)C=C1)C(=O)NC(CS)C(O)=O InChI=1S/C12H16N2O4S/c13-9(5-7-1-3-8(15)4-2-7)11(16)14-10(6-19)12(17)18/h1-4,9-10,15,19H,5-6,13H2,(H,14,16)(H,17,18) WJKJJGXZRHDNTN-UHFFFAOYSA-N belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Dipeptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkylthiols Alpha amino acid amides Amino acids Amphetamines and derivatives Aralkylamines Carbonyl compounds Carboxylic acids Cysteine and derivatives Fatty amides Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Phenylalanine and derivatives Secondary carboxylic acid amides Tyrosine and derivatives 1-hydroxy-2-unsubstituted benzenoid Alkylthiol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aralkylamine Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives Fatty acyl Fatty amide Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Phenol Phenylalanine or derivatives Primary aliphatic amine Primary amine Secondary carboxylic acid amide Tyrosine or derivatives logp -1.73 ALOGPS logs -2.52 ALOGPS solubility 8.57e-01 g/l ALOGPS logp -2 ChemAxon pka_strongest_acidic 3.5 ChemAxon pka_strongest_basic 8.02 ChemAxon iupac 2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-sulfanylpropanoic acid ChemAxon average_mass 284.331 ChemAxon mono_mass 284.0830777 ChemAxon smiles NC(CC1=CC=C(O)C=C1)C(=O)NC(CS)C(O)=O ChemAxon formula C12H16N2O4S ChemAxon inchi InChI=1S/C12H16N2O4S/c13-9(5-7-1-3-8(15)4-2-7)11(16)14-10(6-19)12(17)18/h1-4,9-10,15,19H,5-6,13H2,(H,14,16)(H,17,18) ChemAxon inchikey WJKJJGXZRHDNTN-UHFFFAOYSA-N ChemAxon polar_surface_area 112.65 ChemAxon refractivity 72.12 ChemAxon polarizability 28.83 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 295063 Specdb::MsMs 295064 Specdb::MsMs 295065 Specdb::MsMs 335983 Specdb::MsMs 335984 Specdb::MsMs 335985 Specdb::MsMs 2719695 Specdb::MsMs 2719696 Specdb::MsMs 2719697 Specdb::MsMs 2958864 Specdb::MsMs 2958865 Specdb::MsMs 2958866 Specdb::NmrOneD 156750 Specdb::NmrOneD 156751 Specdb::NmrOneD 156752 Specdb::NmrOneD 156753 Specdb::NmrOneD 156754 Specdb::NmrOneD 156755 Specdb::NmrOneD 156756 Specdb::NmrOneD 156757 Specdb::NmrOneD 156758 Specdb::NmrOneD 156759 Specdb::NmrOneD 156760 Specdb::NmrOneD 156761 Specdb::NmrOneD 156762 Specdb::NmrOneD 156763 Specdb::NmrOneD 156764 Specdb::NmrOneD 156765 Specdb::NmrOneD 156766 Specdb::NmrOneD 156767 Specdb::NmrOneD 156768 Specdb::NmrOneD 156769 Specdb::CMs 13223 Specdb::CMs 41134 Specdb::CMs 173167 HMDB0029102 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823