1.0 2010-04-08 22:13:49 UTC 2019-11-26 03:16:23 UTC FDB018608 N-Carboxyacetyl-D-phenylalanine Isolated from pea seedlings. N-Carboxyacetyl-D-phenylalanine is found in pulses. N-Carboxyacetyl-D-phenylalanine N-Malonyl-D-phenylalanine C12H13NO5 251.2353 251.079372531 2-(2-carboxyacetamido)-3-phenylpropanoic acid 2-(2-carboxyacetamido)-3-phenylpropanoic acid OC(=O)CC(=O)NC(CC1=CC=CC=C1)C(O)=O InChI=1S/C12H13NO5/c14-10(7-11(15)16)13-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18) IHAMOIOWKITHQZ-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Phenylalanine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic homomonocyclic compounds Amphetamines and derivatives Carbonyl compounds Carboximidic acids Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives N-acyl-alpha amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds Phenylpropanoic acids Propargyl-type 1,3-dipolar organic compounds 3-phenylpropanoic-acid Amphetamine or derivatives Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Dicarboxylic acid or derivatives Hydrocarbon derivative Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylalanine or derivatives Propargyl-type 1,3-dipolar organic compound logp 0.52 ALOGPS logs -2.38 ALOGPS solubility 1.04e+00 g/l ALOGPS logp 0.79 ChemAxon pka_strongest_acidic 3.43 ChemAxon pka_strongest_basic -6.1 ChemAxon iupac 2-(2-carboxyacetamido)-3-phenylpropanoic acid ChemAxon average_mass 251.2353 ChemAxon mono_mass 251.079372531 ChemAxon smiles OC(=O)CC(=O)NC(CC1=CC=CC=C1)C(O)=O ChemAxon formula C12H13NO5 ChemAxon inchi InChI=1S/C12H13NO5/c14-10(7-11(15)16)13-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18) ChemAxon inchikey IHAMOIOWKITHQZ-UHFFFAOYSA-N ChemAxon polar_surface_area 103.7 ChemAxon refractivity 60.9 ChemAxon polarizability 24.03 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23235 Specdb::CMs 46262 Specdb::CMs 145956 Specdb::MsMs 49449 Specdb::MsMs 49450 Specdb::MsMs 49451 Specdb::MsMs 165867 Specdb::MsMs 165868 Specdb::MsMs 165869 Specdb::MsMs 2744919 Specdb::MsMs 2744920 Specdb::MsMs 2744921 Specdb::MsMs 2937358 Specdb::MsMs 2937359 Specdb::MsMs 2937360 HMDB39102 #<Reference:0x000055ce305877b8> Pulses Unknown generic