1.0 2016-10-03 18:13:53 UTC 2020-04-22 15:43:01 UTC BMDB0011163 BMDB11163 L-beta-aspartyl-L-aspartic acid L-beta-Aspartyl-L-aspartic acid , also known as L-B-aspartyl-L-aspartate, belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. L-beta-Aspartyl-L-aspartic acid is possibly soluble (in water) and a very strong basic compound (based on its pKa). L-b-Aspartyl-L-aspartate L-b-Aspartyl-L-aspartic acid L-beta-Aspartyl-L-aspartate L-Β-aspartyl-L-aspartate L-Β-aspartyl-L-aspartic acid 2-[(3-Amino-3-carboxy-1-hydroxypropylidene)amino]butanedioate C8H12N2O7 248.1901 248.064450748 2-(3-amino-3-carboxypropanamido)butanedioic acid 2-(3-amino-3-carboxypropanamido)butanedioic acid NC(CC(=O)NC(CC(O)=O)C(O)=O)C(O)=O InChI=1S/C8H12N2O7/c9-3(7(14)15)1-5(11)10-4(8(16)17)2-6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17) KXAWLANLJYMEGB-UHFFFAOYSA-N belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides Acyl homoserines Alpha amino acids Amino acids Asparagine and derivatives Aspartic acid and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Tricarboxylic acids and derivatives Acyl-homoserine Aliphatic acyclic compound Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Asparagine or derivatives Aspartic acid or derivatives Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Fatty acyl Fatty amide Hybrid peptide Hydrocarbon derivative 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 Primary aliphatic amine Primary amine Secondary carboxylic acid amide Tricarboxylic acid or derivatives Aliphatic acyclic compounds Solid logp -3.24 ALOGPS logs -1.40 ALOGPS logp -4.8 ChemAxon pka_strongest_acidic 1.56 ChemAxon pka_strongest_basic 8.43 ChemAxon iupac 2-(3-amino-3-carboxypropanamido)butanedioic acid ChemAxon average_mass 248.1901 ChemAxon mono_mass 248.064450748 ChemAxon smiles NC(CC(=O)NC(CC(O)=O)C(O)=O)C(O)=O ChemAxon formula C8H12N2O7 ChemAxon inchi InChI=1S/C8H12N2O7/c9-3(7(14)15)1-5(11)10-4(8(16)17)2-6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17) ChemAxon inchikey KXAWLANLJYMEGB-UHFFFAOYSA-N ChemAxon polar_surface_area 167.02 ChemAxon refractivity 49.87 ChemAxon polarizability 21.41 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -2 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::MsMs 308005 Specdb::MsMs 308006 Specdb::MsMs 308007 Specdb::MsMs 352084 Specdb::MsMs 352085 Specdb::MsMs 352086 Specdb::MsMs 2735501 Specdb::MsMs 2735502 Specdb::MsMs 2735503 Specdb::MsMs 2973063 Specdb::MsMs 2973064 Specdb::MsMs 2973065 Specdb::CMs 18909 Specdb::CMs 39573 Specdb::CMs 123479 Specdb::CMs 132573 Specdb::CMs 140307 Specdb::CMs 806749 Specdb::CMs 806750 Specdb::CMs 806751 Specdb::CMs 806752 Specdb::CMs 806753 Specdb::CMs 806754 Specdb::CMs 806755 Specdb::CMs 806756 Specdb::CMs 806757 Specdb::CMs 806758 Specdb::CMs 806759 Specdb::CMs 806760 Specdb::CMs 806761 Specdb::CMs 806762 Specdb::CMs 806763 Specdb::CMs 806764 Specdb::CMs 806765 Specdb::CMs 806766 Specdb::CMs 806767 Specdb::CMs 806768 Specdb::NmrOneD 92932 Specdb::NmrOneD 92933 Specdb::NmrOneD 92934 Specdb::NmrOneD 92935 Specdb::NmrOneD 92936 Specdb::NmrOneD 92937 Specdb::NmrOneD 92938 Specdb::NmrOneD 92939 Specdb::NmrOneD 92940 Specdb::NmrOneD 92941 Specdb::NmrOneD 92942 Specdb::NmrOneD 92943 Specdb::NmrOneD 92944 Specdb::NmrOneD 92945 Specdb::NmrOneD 92946 Specdb::NmrOneD 92947 Specdb::NmrOneD 92948 Specdb::NmrOneD 92949 Specdb::NmrOneD 92950 Specdb::NmrOneD 92951 Milk By UPLC-Q-TOF Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828 FDB027937 241211 274178 Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828