1.0 2020-03-03 19:24:08 UTC 2020-04-22 15:55:17 UTC BMDB0063814 BMDB63814 Aspartyl-Glutamate Aspartyl-glutamic acid 2-[(2-Amino-3-carboxy-1-hydroxypropylidene)amino]pentanedioate Aspartylglutamate Asp-glu C9H14N2O7 262.218 262.080100799 2-(2-amino-3-carboxypropanamido)pentanedioic acid 2-(2-amino-3-carboxypropanamido)pentanedioic acid NC(CC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O InChI=1S/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18) CKAJHWFHHFSCDT-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. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides Alpha amino acid amides Amino acids Aspartic acid and derivatives Carbonyl compounds Carboxylic acids Glutamic acid and derivatives Hydrocarbon derivatives Monoalkylamines N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Tricarboxylic acids and derivatives Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Aspartic acid or derivatives Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Glutamic acid or derivatives 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 logp -3.28 ALOGPS logs -1.43 ALOGPS logp -4.6 ChemAxon pka_strongest_acidic 2.79 ChemAxon pka_strongest_basic 8.53 ChemAxon iupac 2-(2-amino-3-carboxypropanamido)pentanedioic acid ChemAxon average_mass 262.218 ChemAxon mono_mass 262.080100799 ChemAxon smiles NC(CC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O ChemAxon formula C9H14N2O7 ChemAxon inchi InChI=1S/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18) ChemAxon inchikey CKAJHWFHHFSCDT-UHFFFAOYSA-N ChemAxon polar_surface_area 167.02 ChemAxon refractivity 54.62 ChemAxon polarizability 23.62 ChemAxon rotatable_bond_count 8 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::CMs 146910 Specdb::CMs 157446 Specdb::CMs 279554 Specdb::MsMs 1295926 Specdb::MsMs 1295927 Specdb::MsMs 1295928 Specdb::MsMs 1410571 Specdb::MsMs 1410572 Specdb::MsMs 1410573 Specdb::MsMs 3223171 Specdb::MsMs 3223172 Specdb::MsMs 3223173 Specdb::MsMs 3223174 Specdb::MsMs 3223175 Specdb::MsMs 3223176 Specdb::NmrOneD 154750 Specdb::NmrOneD 154751 Specdb::NmrOneD 154752 Specdb::NmrOneD 154753 Specdb::NmrOneD 154754 Specdb::NmrOneD 154755 Specdb::NmrOneD 154756 Specdb::NmrOneD 154757 Specdb::NmrOneD 154758 Specdb::NmrOneD 154759 Specdb::NmrOneD 154760 Specdb::NmrOneD 154761 Specdb::NmrOneD 154762 Specdb::NmrOneD 154763 Specdb::NmrOneD 154764 Specdb::NmrOneD 154765 Specdb::NmrOneD 154766 Specdb::NmrOneD 154767 Specdb::NmrOneD 154768 Specdb::NmrOneD 154769 FDB111807 4130574 3343482