1.0 2018-07-17 17:23:00 UTC 2020-04-22 15:51:44 UTC BMDB0062252 BMDB62252 Methionyl-Asparagine Methionyl-asparagine, also known as m-N dipeptide or met-asn, 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. Methionyl-asparagine is possibly soluble (in water) and a very strong basic compound (based on its pKa). L-Methionyl-L-asparagine m-N Dipeptide Met-asn Methionine asparagine dipeptide Methionine-asparagine dipeptide Methionylasparagine MN Dipeptide 2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoate 2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoate 2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid C9H17N3O4S 263.314 263.093976737 2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid 2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid CSCCC(N)C(O)=NC(CC(O)=N)C(O)=O InChI=1S/C9H17N3O4S/c1-17-3-2-5(10)8(14)12-6(9(15)16)4-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16) JMEWFDUAFKVAAT-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 Carbonyl compounds Carboxylic acids Dialkylthioethers Fatty acids and conjugates Hydrocarbon derivatives Methionine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Primary carboxylic acid amides Secondary carboxylic acid amides Sulfenyl compounds Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Asparagine or derivatives Carbonyl group Carboxamide group Carboxylic acid Dialkylthioether Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Methionine or derivatives Monocarboxylic acid or derivatives 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 Organosulfur compound Primary aliphatic amine Primary amine Primary carboxylic acid amide Secondary carboxylic acid amide Sulfenyl compound Thioether Aliphatic acyclic compounds logp -2.24 ALOGPS logs -2.53 ALOGPS logp -5.4 ChemAxon pka_strongest_acidic -1.6 ChemAxon pka_strongest_basic 12.8 ChemAxon iupac 2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid ChemAxon average_mass 263.314 ChemAxon mono_mass 263.093976737 ChemAxon smiles CSCCC(N)C(O)=NC(CC(O)=N)C(O)=O ChemAxon formula C9H17N3O4S ChemAxon inchi InChI=1S/C9H17N3O4S/c1-17-3-2-5(10)8(14)12-6(9(15)16)4-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16) ChemAxon inchikey JMEWFDUAFKVAAT-UHFFFAOYSA-N ChemAxon polar_surface_area 139.99 ChemAxon refractivity 74.2 ChemAxon polarizability 26.36 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 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 15501 Specdb::CMs 41015 Specdb::CMs 152870 Specdb::MsMs 300337 Specdb::MsMs 300338 Specdb::MsMs 300339 Specdb::MsMs 342586 Specdb::MsMs 342587 Specdb::MsMs 342588 Specdb::MsMs 2802892 Specdb::MsMs 2802893 Specdb::MsMs 2802894 Specdb::MsMs 2879006 Specdb::MsMs 2879007 Specdb::MsMs 2879008 Specdb::NmrOneD 156150 Specdb::NmrOneD 156151 Specdb::NmrOneD 156152 Specdb::NmrOneD 156153 Specdb::NmrOneD 156154 Specdb::NmrOneD 156155 Specdb::NmrOneD 156156 Specdb::NmrOneD 156157 Specdb::NmrOneD 156158 Specdb::NmrOneD 156159 Specdb::NmrOneD 156160 Specdb::NmrOneD 156161 Specdb::NmrOneD 156162 Specdb::NmrOneD 156163 Specdb::NmrOneD 156164 Specdb::NmrOneD 156165 Specdb::NmrOneD 156166 Specdb::NmrOneD 156167 Specdb::NmrOneD 156168 Specdb::NmrOneD 156169 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 FDB098218 295490 333467 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