1.0 2020-03-03 19:23:55 UTC 2020-04-22 15:55:15 UTC BMDB0063810 BMDB63810 Aspartyl-Asparagine Asp-asn Aspartate asparagine dipeptide Aspartate-asparagine dipeptide Aspartylasparagine D-N Dipeptide DN Dipeptide L-Aspartyl-L-asparagine 3-Amino-3-{[1-carboxy-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}propanoate C8H13N3O6 247.2053 247.080435163 3-amino-3-[(2-carbamoyl-1-carboxyethyl)carbamoyl]propanoic acid 3-amino-3-[(2-carbamoyl-1-carboxyethyl)carbamoyl]propanoic acid NC(CC(O)=O)C(=O)NC(CC(N)=O)C(O)=O InChI=1S/C8H13N3O6/c9-3(1-6(13)14)7(15)11-4(8(16)17)2-5(10)12/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17) VGRHZPNRCLAHQA-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 Asparagine and derivatives Aspartic acid and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Fatty acids and conjugates Hydrocarbon derivatives Monoalkylamines N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Primary carboxylic acid amides Secondary carboxylic acid amides Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Asparagine or derivatives Aspartic acid or derivatives Carbonyl group Carboxamide group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Fatty acyl Fatty amide 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 Primary carboxylic acid amide Secondary carboxylic acid amide Aliphatic acyclic compounds logp -3.58 ALOGPS logs -1.51 ALOGPS logp -5.7 ChemAxon pka_strongest_acidic 2.94 ChemAxon pka_strongest_basic 8.53 ChemAxon iupac 3-amino-3-[(2-carbamoyl-1-carboxyethyl)carbamoyl]propanoic acid ChemAxon average_mass 247.2053 ChemAxon mono_mass 247.080435163 ChemAxon smiles NC(CC(O)=O)C(=O)NC(CC(N)=O)C(O)=O ChemAxon formula C8H13N3O6 ChemAxon inchi InChI=1S/C8H13N3O6/c9-3(1-6(13)14)7(15)11-4(8(16)17)2-5(10)12/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17) ChemAxon inchikey VGRHZPNRCLAHQA-UHFFFAOYSA-N ChemAxon polar_surface_area 172.81 ChemAxon refractivity 51.69 ChemAxon polarizability 22.03 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 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::NmrOneD 105018 Specdb::NmrOneD 105019 Specdb::NmrOneD 105020 Specdb::NmrOneD 105021 Specdb::NmrOneD 105022 Specdb::NmrOneD 105023 Specdb::NmrOneD 105024 Specdb::NmrOneD 105025 Specdb::NmrOneD 105026 Specdb::NmrOneD 105027 Specdb::NmrOneD 105028 Specdb::NmrOneD 105029 Specdb::NmrOneD 105030 Specdb::NmrOneD 105031 Specdb::NmrOneD 105032 Specdb::NmrOneD 105033 Specdb::NmrOneD 105034 Specdb::NmrOneD 105035 Specdb::NmrOneD 105036 Specdb::NmrOneD 105037 Specdb::MsMs 320800 Specdb::MsMs 320801 Specdb::MsMs 320802 Specdb::MsMs 368269 Specdb::MsMs 368270 Specdb::MsMs 368271 Specdb::MsMs 3223147 Specdb::MsMs 3223148 Specdb::MsMs 3223149 Specdb::MsMs 3223150 Specdb::MsMs 3223151 Specdb::MsMs 3223152 Specdb::CMs 24755 Specdb::CMs 40838 Specdb::CMs 136874 Specdb::CMs 144608 FDB111803 18218190 16568272 174277