1.0 2016-09-30 22:38:12 UTC 2020-04-22 15:05:49 UTC BMDB0000894 BMDB00894 Vinylacetylglycine 2-(But-3-enamido)acetic acid 2-(But-3-enamido)acetate C6H9NO3 143.1406 143.058243159 2-(but-3-enamido)acetic acid but-3-enamidoacetic acid 73122-61-9 OC(=O)CNC(=O)CC=C InChI=1S/C6H9NO3/c1-2-3-5(8)7-4-6(9)10/h2H,1,3-4H2,(H,7,8)(H,9,10) UKISAGFGRDHYFO-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. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 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 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 Aliphatic acyclic compounds N-acylglycine Solid logp -0.48 ALOGPS logs -0.41 ALOGPS logp -0.49 ChemAxon pka_strongest_acidic 3.98 ChemAxon pka_strongest_basic -2.4 ChemAxon iupac 2-(but-3-enamido)acetic acid ChemAxon average_mass 143.1406 ChemAxon mono_mass 143.058243159 ChemAxon smiles OC(=O)CNC(=O)CC=C ChemAxon formula C6H9NO3 ChemAxon inchi InChI=1S/C6H9NO3/c1-2-3-5(8)7-4-6(9)10/h2H,1,3-4H2,(H,7,8)(H,9,10) ChemAxon inchikey UKISAGFGRDHYFO-UHFFFAOYSA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 34.72 ChemAxon polarizability 13.8 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 949 Specdb::MsIr 950 Specdb::MsIr 951 Specdb::MsMs 1259 Specdb::MsMs 1260 Specdb::MsMs 1261 Specdb::MsMs 311860 Specdb::MsMs 311861 Specdb::MsMs 311862 Specdb::MsMs 356959 Specdb::MsMs 356960 Specdb::MsMs 356961 Specdb::MsMs 2750242 Specdb::MsMs 2750243 Specdb::MsMs 2750244 Specdb::MsMs 2929177 Specdb::MsMs 2929178 Specdb::MsMs 2929179 Specdb::CMs 20589 Specdb::CMs 37829 Specdb::CMs 146802 Specdb::CMs 1081094 Specdb::CMs 1081096 Specdb::CMs 1081098 Specdb::NmrOneD 1588 Specdb::NmrOneD 7922 Specdb::NmrOneD 7923 Specdb::NmrOneD 7924 Specdb::NmrOneD 7925 Specdb::NmrOneD 7926 Specdb::NmrOneD 7927 Specdb::NmrOneD 7928 Specdb::NmrOneD 7929 Specdb::NmrOneD 7930 Specdb::NmrOneD 7931 Specdb::NmrOneD 7932 Specdb::NmrOneD 7933 Specdb::NmrOneD 7934 Specdb::NmrOneD 7935 Specdb::NmrOneD 7936 Specdb::NmrOneD 7937 Specdb::NmrOneD 7938 Specdb::NmrOneD 7939 Specdb::NmrOneD 7940 Specdb::NmrOneD 7941 FDB022303 27976741 53477718 74435 5851