1.0 2011-09-21 00:20:22 UTC 2015-07-21 06:57:23 UTC FDB022838 Isovalerylsarcosine N-isovalerylsarcosine is a minor but characteristic constituent of the organic acid profile in isovaleric acidemia. They are assumed to be formed from isovaleryl-CoA by action of the enzyme acyl-CoA:glycine N-acyltransferase [EC 2.3.1.13] on sarcosine. (PMID: 6197208) [HMDB] N-Isovalerylsarcosine C8H15NO3 173.2096 173.105193351 2-(N,3-dimethylbutanamido)acetic acid isovalerylsarcosine 88127-29-1 CC(C)CC(=O)N(C)CC(O)=O InChI=1S/C8H15NO3/c1-6(2)4-7(10)9(3)5-8(11)12/h6H,4-5H2,1-3H3,(H,11,12) GPFSWCRCPHKNBU-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 Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Tertiary carboxylic acid amides Aliphatic acyclic compound Carbonyl group Carboxamide group Carboxylic acid Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha-amino acid N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Tertiary carboxylic acid amide Solid logp 0.44 ALOGPS logs -0.80 ALOGPS solubility 2.73e+01 g/l ALOGPS logp 0.33 ChemAxon pka_strongest_acidic 4.25 ChemAxon pka_strongest_basic -0.86 ChemAxon iupac 2-(N,3-dimethylbutanamido)acetic acid ChemAxon average_mass 173.2096 ChemAxon mono_mass 173.105193351 ChemAxon smiles CC(C)CC(=O)N(C)CC(O)=O ChemAxon formula C8H15NO3 ChemAxon inchi InChI=1S/C8H15NO3/c1-6(2)4-7(10)9(3)5-8(11)12/h6H,4-5H2,1-3H3,(H,11,12) ChemAxon inchikey GPFSWCRCPHKNBU-UHFFFAOYSA-N ChemAxon polar_surface_area 57.61 ChemAxon refractivity 44.12 ChemAxon polarizability 17.99 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9534 Specdb::CMs 38259 Specdb::CMs 132880 Specdb::CMs 140614 Specdb::NmrOneD 109278 Specdb::NmrOneD 109279 Specdb::NmrOneD 109280 Specdb::NmrOneD 109281 Specdb::NmrOneD 109282 Specdb::NmrOneD 109283 Specdb::NmrOneD 109284 Specdb::NmrOneD 109285 Specdb::NmrOneD 109286 Specdb::NmrOneD 109287 Specdb::NmrOneD 109288 Specdb::NmrOneD 109289 Specdb::NmrOneD 109290 Specdb::NmrOneD 109291 Specdb::NmrOneD 109292 Specdb::NmrOneD 109293 Specdb::NmrOneD 109294 Specdb::NmrOneD 109295 Specdb::NmrOneD 109296 Specdb::NmrOneD 109297 Specdb::MsMs 287035 Specdb::MsMs 287036 Specdb::MsMs 287037 Specdb::MsMs 325789 Specdb::MsMs 325790 Specdb::MsMs 325791 Specdb::MsMs 2811851 Specdb::MsMs 2811852 Specdb::MsMs 2811853 Specdb::MsMs 2896428 Specdb::MsMs 2896429 Specdb::MsMs 2896430 Specdb::MsIr 1598 Specdb::MsIr 1599 Specdb::MsIr 1600 HMDB02087 #<Reference:0x000055ce31999dc8> 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