1.0 2011-09-21 01:39:38 UTC 2015-07-21 06:59:25 UTC FDB028427 N-Acetylvaline N-acetylvaline is a derivative of valine, which is a branched chain essential amino acid. Valine is involved in carbohydrate metabolism. Valine deficiency is marked by neurological defects in the brain. Valine has also been established as a useful supplemental therapy to the ailing liver. [HMDB] Acetylvaline n-acetyl-Valine C7H13NO3 159.183 159.089543287 2-acetamido-3-methylbutanoic acid L-valine, N-acetyl- 3067-19-4 CC(C)C(NC(C)=O)C(O)=O InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) IHYJTAOFMMMOPX-UHFFFAOYSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Acetamides Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Methyl-branched fatty acids Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Valine and derivatives Acetamide Aliphatic acyclic compound Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Hydrocarbon derivative Methyl-branched fatty acid Monocarboxylic acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary carboxylic acid amide Valine or derivatives Solid logp 0.29 ALOGPS logs -0.79 ALOGPS solubility 2.56e+01 g/l ALOGPS logp 0.13 ChemAxon pka_strongest_acidic 4.11 ChemAxon pka_strongest_basic -1.6 ChemAxon iupac 2-acetamido-3-methylbutanoic acid ChemAxon average_mass 159.183 ChemAxon mono_mass 159.089543287 ChemAxon smiles CC(C)C(NC(C)=O)C(O)=O ChemAxon formula C7H13NO3 ChemAxon inchi InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11) ChemAxon inchikey IHYJTAOFMMMOPX-UHFFFAOYSA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 38.94 ChemAxon polarizability 16.25 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 4459 Specdb::NmrOneD 4581 Specdb::CMs 9455 Specdb::CMs 30033 Specdb::CMs 30640 Specdb::CMs 39798 Specdb::CMs 100004 Specdb::CMs 100005 Specdb::MsMs 286834 Specdb::MsMs 286835 Specdb::MsMs 286836 Specdb::MsMs 325549 Specdb::MsMs 325550 Specdb::MsMs 325551 HMDB11757 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 Glycine N-acyltransferase Q6IB77 GLYAT Glycine N-acyltransferase-like protein 1 Q969I3 GLYATL1 Glycine N-acyltransferase-like protein 2 Q8WU03 GLYATL2