1.0 2011-09-21 00:21:17 UTC 2015-07-21 06:57:25 UTC FDB022896 N-Acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine A cystathione metabolite found in the urine of patients with cystathionuria (PMID 8750604 ) [HMDB] (R)-4-(2-acetamido-2-carboxyethylthio)-2-oxobutanoate (R)-4-(2-acetamido-2-carboxyethylthio)-2-oxobutanoic acid NAc-OCPC C9H13NO6S 263.268 263.046357843 4-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-oxobutanoic acid 4-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-oxobutanoic acid 622368-00-7 CC(=O)N[C@@H](CSCCC(=O)C(O)=O)C(O)=O InChI=1S/C9H13NO6S/c1-5(11)10-6(8(13)14)4-17-3-2-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1 AHFWWWFNCBRMIV-LURJTMIESA-N belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. N-acyl-L-alpha-amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Acetamides Alpha-hydroxy ketones Alpha-keto acids and derivatives Carboxylic acids Cysteine and derivatives Dialkylthioethers Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Short-chain keto acids and derivatives Sulfenyl compounds Thia fatty acids Acetamide Aliphatic acyclic compound Alpha-hydroxy ketone Alpha-keto acid Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives Dialkylthioether Dicarboxylic acid or derivatives Fatty acyl Hydrocarbon derivative Keto acid Ketone N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Secondary carboxylic acid amide Short-chain keto acid Sulfenyl compound Thia fatty acid Thioether Solid logp -0.23 ALOGPS logs -2.33 ALOGPS solubility 1.22e+00 g/l ALOGPS logp -0.42 ChemAxon pka_strongest_acidic 2.73 ChemAxon pka_strongest_basic -1.5 ChemAxon iupac 4-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-oxobutanoic acid ChemAxon average_mass 263.268 ChemAxon mono_mass 263.046357843 ChemAxon smiles CC(=O)N[C@@H](CSCCC(=O)C(O)=O)C(O)=O ChemAxon formula C9H13NO6S ChemAxon inchi InChI=1S/C9H13NO6S/c1-5(11)10-6(8(13)14)4-17-3-2-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1 ChemAxon inchikey AHFWWWFNCBRMIV-LURJTMIESA-N ChemAxon polar_surface_area 120.77 ChemAxon refractivity 58.5 ChemAxon polarizability 24.81 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14655 Specdb::CMs 38306 Specdb::CMs 152037 Specdb::MsMs 298378 Specdb::MsMs 298379 Specdb::MsMs 298380 Specdb::MsMs 340123 Specdb::MsMs 340124 Specdb::MsMs 340125 Specdb::MsMs 2803339 Specdb::MsMs 2803340 Specdb::MsMs 2803341 Specdb::MsMs 2879480 Specdb::MsMs 2879481 Specdb::MsMs 2879482 Specdb::NmrOneD 10222 Specdb::NmrOneD 10223 Specdb::NmrOneD 10224 Specdb::NmrOneD 10225 Specdb::NmrOneD 10226 Specdb::NmrOneD 10227 Specdb::NmrOneD 10228 Specdb::NmrOneD 10229 Specdb::NmrOneD 10230 Specdb::NmrOneD 10231 Specdb::NmrOneD 10232 Specdb::NmrOneD 10233 Specdb::NmrOneD 10234 Specdb::NmrOneD 10235 Specdb::NmrOneD 10236 Specdb::NmrOneD 10237 Specdb::NmrOneD 10238 Specdb::NmrOneD 10239 Specdb::NmrOneD 10240 Specdb::NmrOneD 10241 HMDB02194 #<Reference:0x00007f093c11bab0> #<Reference:0x00007f093c11b8f8> 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