1.0 2020-04-03 16:43:23 UTC 2025-11-19 03:08:14 UTC FDB098192 Asparaginyl-Methionine C9H17N3O4S 263.314 263.093976737 2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-4-(methylsulfanyl)butanoic acid 2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-4-(methylsulfanyl)butanoic acid CSCCC(N=C(O)C(N)CC(O)=N)C(O)=O InChI=1S/C9H17N3O4S/c1-17-3-2-6(9(15)16)12-8(14)5(10)4-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16) IQTUDDBANZYMAR-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 Aliphatic acyclic compounds Alpha amino acid amides Amino acids Asparagine and derivatives Carbonyl compounds Carboxylic acids Dialkylthioethers Hydrocarbon derivatives Methionine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Primary carboxylic acid amides Secondary carboxylic acid amides Sulfenyl compounds Thia fatty acids Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Asparagine or derivatives Carbonyl group Carboxamide group Carboxylic acid Dialkylthioether Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Methionine or derivatives Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Primary carboxylic acid amide Secondary carboxylic acid amide Sulfenyl compound Thia fatty acid Thioether logp -2.32 ALOGPS logs -2.51 ALOGPS solubility 8.07e-01 g/l ALOGPS logp -5.4 ChemAxon pka_strongest_acidic -1.2 ChemAxon pka_strongest_basic 12.79 ChemAxon iupac 2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-4-(methylsulfanyl)butanoic acid ChemAxon average_mass 263.314 ChemAxon mono_mass 263.093976737 ChemAxon smiles CSCCC(N=C(O)C(N)CC(O)=N)C(O)=O ChemAxon formula C9H17N3O4S ChemAxon inchi InChI=1S/C9H17N3O4S/c1-17-3-2-6(9(15)16)12-8(14)5(10)4-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16) ChemAxon inchikey IQTUDDBANZYMAR-UHFFFAOYSA-N ChemAxon polar_surface_area 139.99 ChemAxon refractivity 74.2 ChemAxon polarizability 26.32 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20944 Specdb::CMs 40827 Specdb::CMs 154144 Specdb::NmrOneD 13442 Specdb::NmrOneD 13443 Specdb::NmrOneD 13444 Specdb::NmrOneD 13445 Specdb::NmrOneD 13446 Specdb::NmrOneD 13447 Specdb::NmrOneD 13448 Specdb::NmrOneD 13449 Specdb::NmrOneD 13450 Specdb::NmrOneD 13451 Specdb::NmrOneD 13452 Specdb::NmrOneD 13453 Specdb::NmrOneD 13454 Specdb::NmrOneD 13455 Specdb::NmrOneD 13456 Specdb::NmrOneD 13457 Specdb::NmrOneD 13458 Specdb::NmrOneD 13459 Specdb::NmrOneD 13460 Specdb::NmrOneD 13461 Specdb::MsMs 312634 Specdb::MsMs 312635 Specdb::MsMs 312636 Specdb::MsMs 357937 Specdb::MsMs 357938 Specdb::MsMs 357939 Specdb::MsMs 3223045 Specdb::MsMs 3223046 Specdb::MsMs 3223047 Specdb::MsMs 3223843 Specdb::MsMs 3223844 Specdb::MsMs 3223845 HMDB0028737 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 Milk (Cow) Type 2 specific 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