1.0 2010-04-08 22:04:33 UTC 2020-02-24 19:10:07 UTC FDB000420 N-Phenylacetylaspartic acid Constituent of pea (Pisum sativum). N-Phenylacetylaspartic acid is found in pulses and common pea. N-Phenylacetylaspartic acid C12H13NO5 251.2353 251.079372531 2-(2-phenylacetamido)butanedioic acid 2-(2-phenylacetamido)butanedioic acid 2752-32-1 OC(=O)CC(NC(=O)CC1=CC=CC=C1)C(O)=O InChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18) SVFKZPQPMMZHLZ-UHFFFAOYSA-N belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Aspartic acid and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic homomonocyclic compounds Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives N-acyl-alpha amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds Phenylacetamides Secondary carboxylic acid amides Aromatic homomonocyclic compound Aspartic acid or derivatives Benzenoid Carbonyl group Carboxamide group Carboxylic acid Dicarboxylic acid or derivatives Hydrocarbon derivative Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylacetamide Secondary carboxylic acid amide logp 0.46 ALOGPS logs -2.22 ALOGPS solubility 1.50e+00 g/l ALOGPS melting_point 136 logp 0.43 ChemAxon pka_strongest_acidic 3.67 ChemAxon pka_strongest_basic -2.6 ChemAxon iupac 2-(2-phenylacetamido)butanedioic acid ChemAxon average_mass 251.2353 ChemAxon mono_mass 251.079372531 ChemAxon smiles OC(=O)CC(NC(=O)CC1=CC=CC=C1)C(O)=O ChemAxon formula C12H13NO5 ChemAxon inchi InChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18) ChemAxon inchikey SVFKZPQPMMZHLZ-UHFFFAOYSA-N ChemAxon polar_surface_area 103.7 ChemAxon refractivity 60.7 ChemAxon polarizability 24.2 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 49230 Specdb::MsMs 49231 Specdb::MsMs 49232 Specdb::MsMs 164679 Specdb::MsMs 164680 Specdb::MsMs 164681 Specdb::MsMs 2254705 Specdb::MsMs 2446138 Specdb::MsMs 2446139 Specdb::MsMs 2446140 Specdb::MsMs 2515848 Specdb::MsMs 2515849 Specdb::MsMs 2515850 Specdb::CMs 16151 Specdb::CMs 41298 Specdb::CMs 173676 HMDB29355 #<Reference:0x000055ce31e4e9b8> Common pea Type 1 specific Pisum sativum 3888 Pulses Unknown generic