1.0 2020-04-06 12:16:57 UTC 2020-04-06 23:43:23 UTC FDB112080 Threonylvaline C9H18N2O4 218.253 218.126657068 (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylbutanoic acid (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylbutanoic acid CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O InChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1 CKHWEVXPLJBEOZ-VQVTYTSYSA-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 acid amides Amino acids Carbonyl compounds Carboxylic acid salts Carboxylic acids Hydrocarbon derivatives Hydroxy fatty acids Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organic salts Organic zwitterions Quaternary ammonium salts Secondary alcohols Secondary carboxylic acid amides Valine and derivatives Alcohol Aliphatic acyclic compound Alpha peptide Alpha-amino acid amide Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid salt Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Hydroxy fatty acid Methyl-branched fatty acid Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Primary aliphatic amine Primary amine Quaternary ammonium salt Secondary alcohol Secondary carboxylic acid amide Valine or derivatives logp -2.33 ALOGPS logs -0.42 ALOGPS solubility 8.32e+01 g/l ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 3.77 ChemAxon pka_strongest_basic 7.92 ChemAxon iupac (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylbutanoic acid ChemAxon average_mass 218.253 ChemAxon mono_mass 218.126657068 ChemAxon smiles CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O ChemAxon formula C9H18N2O4 ChemAxon inchi InChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1 ChemAxon inchikey CKHWEVXPLJBEOZ-VQVTYTSYSA-N ChemAxon polar_surface_area 112.65 ChemAxon refractivity 52.75 ChemAxon polarizability 22.2 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 166969 Specdb::MsMs 2716045 Specdb::MsMs 2716046 Specdb::MsMs 2716047 Specdb::MsMs 2962098 Specdb::MsMs 2962099 Specdb::MsMs 2962100 Specdb::NmrOneD 14802 Specdb::NmrOneD 14803 Specdb::NmrOneD 14804 Specdb::NmrOneD 14805 Specdb::NmrOneD 14806 Specdb::NmrOneD 14807 Specdb::NmrOneD 14808 Specdb::NmrOneD 14809 Specdb::NmrOneD 14810 Specdb::NmrOneD 14811 Specdb::NmrOneD 14812 Specdb::NmrOneD 14813 Specdb::NmrOneD 14814 Specdb::NmrOneD 14815 Specdb::NmrOneD 14816 Specdb::NmrOneD 14817 Specdb::NmrOneD 14818 Specdb::NmrOneD 14819 Specdb::NmrOneD 14820 Specdb::NmrOneD 14821 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