1.0 2020-04-06 12:25:27 UTC 2020-04-06 23:43:23 UTC FDB112129 Valylglycine C7H14N2O3 174.2 174.100442319 2-[(2S)-2-amino-3-methylbutanamido]acetic acid [(2S)-2-amino-3-methylbutanamido]acetic acid CC(C)[C@H](N)C(=O)NCC(O)=O InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1 IOUPEELXVYPCPG-LURJTMIESA-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 acid salts Carboxylic acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organic salts Organic zwitterions 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 Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid salt Fatty acyl Fatty amide Hydrocarbon derivative 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 Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Valine or derivatives dipeptide logp -2.46 ALOGPS logs -0.82 ALOGPS solubility 2.63e+01 g/l ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 3.87 ChemAxon pka_strongest_basic 8.51 ChemAxon iupac 2-[(2S)-2-amino-3-methylbutanamido]acetic acid ChemAxon average_mass 174.2 ChemAxon mono_mass 174.100442319 ChemAxon smiles CC(C)[C@H](N)C(=O)NCC(O)=O ChemAxon formula C7H14N2O3 ChemAxon inchi InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1 ChemAxon inchikey IOUPEELXVYPCPG-LURJTMIESA-N ChemAxon polar_surface_area 92.42 ChemAxon refractivity 42.3 ChemAxon polarizability 17.71 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 3340 Specdb::MsIr 3341 Specdb::MsIr 3342 Specdb::CMs 164673 Specdb::MsMs 2322478 Specdb::MsMs 2322479 Specdb::MsMs 2322480 Specdb::MsMs 2615712 Specdb::MsMs 2615713 Specdb::MsMs 2615714 Specdb::NmrOneD 108138 Specdb::NmrOneD 108139 Specdb::NmrOneD 108140 Specdb::NmrOneD 108141 Specdb::NmrOneD 108142 Specdb::NmrOneD 108143 Specdb::NmrOneD 108144 Specdb::NmrOneD 108145 Specdb::NmrOneD 108146 Specdb::NmrOneD 108147 Specdb::NmrOneD 108148 Specdb::NmrOneD 108149 Specdb::NmrOneD 108150 Specdb::NmrOneD 108151 Specdb::NmrOneD 108152 Specdb::NmrOneD 108153 Specdb::NmrOneD 108154 Specdb::NmrOneD 108155 Specdb::NmrOneD 108156 Specdb::NmrOneD 108157 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