1.0 2010-04-08 22:05:18 UTC 2018-05-28 22:12:10 UTC FDB002275 Na-L-Aspartyl-L-phenylalanine Degradation product of Aspartame <ht>BDS15-X</ht>. 3-amino-N-(a-Carboxyphenethyl)-succinamic acid stereoisomer 3-amino-N-(Carboxyphenethyl)-succinamic acid stereoisomer a-Aspartylphenylalanine a-L-Aspartyl-L-phenylalanine alpha-Aspartylphenylalanine alpha-L-aspartyl-L-phenylalanine Asp-phe Aspartame acid Aspartyl-phenylalanine Aspartylphenylalanine Demethylaspartame DF L-a-Asp-L-phe L-a-Aspartyl-L-phenylalanine L-alpha-Asp-L-phe L-alpha-Aspartyl-L-phenylalanine L-Asp-L-phe L-Aspartyl-L-phenylalanine L-α-asp-L-phe N-L-a-Aspartyl-L-phenylalanine N-L-alpha-Aspartyl-3-phenyl-L-alanine N-L-alpha-Aspartyl-L-phenylalanine N-L-Aspartyl-L-phenylalanine α-aspartylphenylalanine C13H16N2O5 280.2765 280.105921632 3-amino-3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]propanoic acid 3-amino-3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]propanoic acid 13433-09-5 NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(O)=O InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20) YZQCXOFQZKCETR-UHFFFAOYSA-N belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Dipeptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic homomonocyclic compounds Alpha amino acid amides Amino acids Amphetamines and derivatives Aspartic acid and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Monoalkylamines N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Phenylalanine and derivatives Phenylpropanoic acids Secondary carboxylic acid amides 3-phenylpropanoic-acid Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic homomonocyclic compound Aspartic acid or derivatives Benzenoid Carbonyl group Carboxamide group Carboxylic acid Dicarboxylic acid or derivatives Fatty acyl Fatty amide Hydrocarbon derivative Monocyclic benzene moiety N-acyl-alpha amino 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 Phenylalanine or derivatives Primary aliphatic amine Primary amine Secondary carboxylic acid amide Solid logp -2.31 ALOGPS logs -2.49 ALOGPS solubility 9.14e-01 g/l ALOGPS melting_point Mp 232-235° logp -1.8 ChemAxon pka_strongest_acidic 3.01 ChemAxon pka_strongest_basic 9.7 ChemAxon iupac 3-amino-3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]propanoic acid ChemAxon average_mass 280.2765 ChemAxon mono_mass 280.105921632 ChemAxon smiles NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(O)=O ChemAxon formula C13H16N2O5 ChemAxon inchi InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20) ChemAxon inchikey YZQCXOFQZKCETR-UHFFFAOYSA-N ChemAxon polar_surface_area 133.21 ChemAxon refractivity 68.97 ChemAxon polarizability 27.07 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18458 Specdb::CMs 40848 Specdb::MsMs 306928 Specdb::MsMs 306929 Specdb::MsMs 306930 Specdb::MsMs 350734 Specdb::MsMs 350735 Specdb::MsMs 350736 HMDB00706 #<Reference:0x000055ce31ed2448> #<Reference:0x000055ce31ed2240>