1.0 2020-04-06 11:55:40 UTC 2020-04-06 23:43:22 UTC FDB111957 Leucylhydroxyproline C11H20N2O4 244.291 244.142307132 (2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid CC(C)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O InChI=1S/C11H20N2O4/c1-6(2)3-8(12)10(15)13-5-7(14)4-9(13)11(16)17/h6-9,14H,3-5,12H2,1-2H3,(H,16,17)/t7-,8+,9+/m1/s1 JCCZCUUYYHWRGX-VGMNWLOBSA-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 Hydrocarbon derivatives Leucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-L-alpha-amino acids N-acylpyrrolidines Organic oxides Proline and derivatives Pyrrolidine carboxylic acids Secondary alcohols 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 Hydrocarbon derivative Leucine 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 Primary aliphatic amine Primary amine Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid Pyrrolidine carboxylic acid or derivatives Secondary alcohol Tertiary carboxylic acid amide logp -2.33 ALOGPS logs -0.73 ALOGPS solubility 4.53e+01 g/l ALOGPS logp -3 ChemAxon pka_strongest_acidic 3.75 ChemAxon pka_strongest_basic 8.43 ChemAxon iupac (2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid ChemAxon average_mass 244.291 ChemAxon mono_mass 244.142307132 ChemAxon smiles CC(C)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O ChemAxon formula C11H20N2O4 ChemAxon inchi InChI=1S/C11H20N2O4/c1-6(2)3-8(12)10(15)13-5-7(14)4-9(13)11(16)17/h6-9,14H,3-5,12H2,1-2H3,(H,16,17)/t7-,8+,9+/m1/s1 ChemAxon inchikey JCCZCUUYYHWRGX-VGMNWLOBSA-N ChemAxon polar_surface_area 103.86 ChemAxon refractivity 60.48 ChemAxon polarizability 25.34 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 166797 Specdb::MsMs 2760743 Specdb::MsMs 2760744 Specdb::MsMs 2760745 Specdb::MsMs 2944878 Specdb::MsMs 2944879 Specdb::MsMs 2944880 Specdb::NmrOneD 14182 Specdb::NmrOneD 14183 Specdb::NmrOneD 14184 Specdb::NmrOneD 14185 Specdb::NmrOneD 14186 Specdb::NmrOneD 14187 Specdb::NmrOneD 14188 Specdb::NmrOneD 14189 Specdb::NmrOneD 14190 Specdb::NmrOneD 14191 Specdb::NmrOneD 14192 Specdb::NmrOneD 14193 Specdb::NmrOneD 14194 Specdb::NmrOneD 14195 Specdb::NmrOneD 14196 Specdb::NmrOneD 14197 Specdb::NmrOneD 14198 Specdb::NmrOneD 14199 Specdb::NmrOneD 14200 Specdb::NmrOneD 14201 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