1.0 2011-09-21 01:53:24 UTC 2015-07-21 06:59:41 UTC FDB029292 Valproylglycine In humans, valproylglycine has been identified as a urinary metabolite of Valproic acid (Abbott and Anari 1999) along with VPA-glutamate conjugate.Valproic acid (VPA; 2-n-propylpentanoic acid) is widely used as a major drug in the treatment of epilepsy and in the control of several types of seizures. [HMDB] 2-(2-propylpentanoylamino)acetic acid C10H19NO3 201.2628 201.136493479 2-(2-propylpentanamido)acetic acid (2-propylpentanamido)acetic acid 88321-07-7 CCCC(CCC)C(=O)NCC(O)=O InChI=1S/C10H19NO3/c1-3-5-8(6-4-2)10(14)11-7-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13) QBKXUUNBNHZZPK-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 Secondary carboxylic acid amides Aliphatic acyclic compound Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide 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 Secondary carboxylic acid amide Solid logp 1.79 ALOGPS logs -2.03 ALOGPS solubility 1.86e+00 g/l ALOGPS logp 1.69 ChemAxon pka_strongest_acidic 4.38 ChemAxon pka_strongest_basic -0.24 ChemAxon iupac 2-(2-propylpentanamido)acetic acid ChemAxon average_mass 201.2628 ChemAxon mono_mass 201.136493479 ChemAxon smiles CCCC(CCC)C(=O)NCC(O)=O ChemAxon formula C10H19NO3 ChemAxon inchi InChI=1S/C10H19NO3/c1-3-5-8(6-4-2)10(14)11-7-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13) ChemAxon inchikey QBKXUUNBNHZZPK-UHFFFAOYSA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 53.05 ChemAxon polarizability 22.34 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21539 Specdb::CMs 40055 Specdb::CMs 170695 Specdb::MsIr 2848 Specdb::MsIr 2849 Specdb::MsIr 2850 Specdb::MsMs 313873 Specdb::MsMs 313874 Specdb::MsMs 313875 Specdb::MsMs 359464 Specdb::MsMs 359465 Specdb::MsMs 359466 Specdb::MsMs 3049469 Specdb::MsMs 3049470 Specdb::MsMs 3049471 Specdb::MsMs 3117674 Specdb::MsMs 3117675 Specdb::MsMs 3117676 HMDB13116