1.0 2020-04-06 12:02:15 UTC 2020-04-06 23:43:22 UTC FDB111995 Methionylhydroxyproline C10H18N2O4S 262.32 262.098728242 (2S,4R)-1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (2S,4R)-1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid CSCC[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O InChI=1S/C10H18N2O4S/c1-17-3-2-7(11)9(14)12-5-6(13)4-8(12)10(15)16/h6-8,13H,2-5,11H2,1H3,(H,15,16)/t6-,7+,8+/m1/s1 SQTUSSZUUTULQX-CSMHCCOUSA-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 heteromonocyclic compounds Alpha amino acid amides Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acids Dialkylthioethers Hydrocarbon derivatives Methionine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-L-alpha-amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Proline and derivatives Pyrrolidine carboxylic acids Secondary alcohols Sulfenyl compounds Tertiary carboxylic acid amides Alcohol Aliphatic heteromonocyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Azacycle Carbonyl group Carboxamide group Carboxylic acid Dialkylthioether Hydrocarbon derivative Methionine or derivatives Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-l-alpha-amino acid N-acylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid Pyrrolidine carboxylic acid or derivatives Secondary alcohol Sulfenyl compound Tertiary carboxylic acid amide Thioether logp -2.02 ALOGPS logs -1.05 ALOGPS solubility 2.36e+01 g/l ALOGPS logp -3.6 ChemAxon pka_strongest_acidic 3.63 ChemAxon pka_strongest_basic 8.41 ChemAxon iupac (2S,4R)-1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid ChemAxon average_mass 262.32 ChemAxon mono_mass 262.098728242 ChemAxon smiles CSCC[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O ChemAxon formula C10H18N2O4S ChemAxon inchi InChI=1S/C10H18N2O4S/c1-17-3-2-7(11)9(14)12-5-6(13)4-8(12)10(15)16/h6-8,13H,2-5,11H2,1H3,(H,15,16)/t6-,7+,8+/m1/s1 ChemAxon inchikey SQTUSSZUUTULQX-CSMHCCOUSA-N ChemAxon polar_surface_area 103.86 ChemAxon refractivity 63.89 ChemAxon polarizability 26.77 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2831728 Specdb::MsMs 2831729 Specdb::MsMs 2831730 Specdb::MsMs 2847695 Specdb::MsMs 2847696 Specdb::MsMs 2847697 Specdb::CMs 153538 Specdb::NmrOneD 156210 Specdb::NmrOneD 156211 Specdb::NmrOneD 156212 Specdb::NmrOneD 156213 Specdb::NmrOneD 156214 Specdb::NmrOneD 156215 Specdb::NmrOneD 156216 Specdb::NmrOneD 156217 Specdb::NmrOneD 156218 Specdb::NmrOneD 156219 Specdb::NmrOneD 156220 Specdb::NmrOneD 156221 Specdb::NmrOneD 156222 Specdb::NmrOneD 156223 Specdb::NmrOneD 156224 Specdb::NmrOneD 156225 Specdb::NmrOneD 156226 Specdb::NmrOneD 156227 Specdb::NmrOneD 156228 Specdb::NmrOneD 156229 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