1.0 2020-04-06 12:00:52 UTC 2020-04-06 23:43:22 UTC FDB111987 Lysylvaline C11H23N3O3 245.323 245.173941613 (2S)-2-[(2S)-2,6-diaminohexanamido]-3-methylbutanoic acid (2S)-2-[(2S)-2,6-diaminohexanamido]-3-methylbutanoic acid CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O InChI=1S/C11H23N3O3/c1-7(2)9(11(16)17)14-10(15)8(13)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1 YQAIUOWPSUOINN-IUCAKERBSA-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 Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Valine and derivatives Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative 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 Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Valine or derivatives dipeptide logp -2.51 ALOGPS logs -1.36 ALOGPS solubility 1.08e+01 g/l ALOGPS logp -2.7 ChemAxon pka_strongest_acidic 3.82 ChemAxon pka_strongest_basic 10.21 ChemAxon iupac (2S)-2-[(2S)-2,6-diaminohexanamido]-3-methylbutanoic acid ChemAxon average_mass 245.323 ChemAxon mono_mass 245.173941613 ChemAxon smiles CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O ChemAxon formula C11H23N3O3 ChemAxon inchi InChI=1S/C11H23N3O3/c1-7(2)9(11(16)17)14-10(15)8(13)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1 ChemAxon inchikey YQAIUOWPSUOINN-IUCAKERBSA-N ChemAxon polar_surface_area 118.44 ChemAxon refractivity 64.1 ChemAxon polarizability 27.28 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 164534 Specdb::MsMs 2262616 Specdb::MsMs 2262617 Specdb::MsMs 2262618 Specdb::MsMs 3079986 Specdb::MsMs 3079987 Specdb::MsMs 3079988 Specdb::NmrOneD 14362 Specdb::NmrOneD 14363 Specdb::NmrOneD 14364 Specdb::NmrOneD 14365 Specdb::NmrOneD 14366 Specdb::NmrOneD 14367 Specdb::NmrOneD 14368 Specdb::NmrOneD 14369 Specdb::NmrOneD 14370 Specdb::NmrOneD 14371 Specdb::NmrOneD 14372 Specdb::NmrOneD 14373 Specdb::NmrOneD 14374 Specdb::NmrOneD 14375 Specdb::NmrOneD 14376 Specdb::NmrOneD 14377 Specdb::NmrOneD 14378 Specdb::NmrOneD 14379 Specdb::NmrOneD 14380 Specdb::NmrOneD 14381 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