1.0 2020-03-03 19:24:29 UTC 2020-04-22 15:55:19 UTC BMDB0063820 BMDB63820 Aspartyl-Methionine Asp-met Aspartate methionine dipeptide Aspartate-methionine dipeptide Aspartylmethionine D-m Dipeptide DM Dipeptide L-Aspartyl-L-methionine 3-Amino-3-{[1-carboxy-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}propanoate 3-Amino-3-{[1-carboxy-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}propanoate 3-Amino-3-{[1-carboxy-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}propanoic acid C9H16N2O5S 264.299 264.077992322 3-amino-3-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propanoic acid 3-amino-3-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propanoic acid CSCCC(NC(=O)C(N)CC(O)=O)C(O)=O InChI=1S/C9H16N2O5S/c1-17-3-2-6(9(15)16)11-8(14)5(10)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16) DYDKXJWQCIVTMR-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 Dialkylthioethers Dicarboxylic acids and derivatives Hydrocarbon derivatives Methionine and derivatives Monoalkylamines N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Sulfenyl compounds Thia fatty acids 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 Dialkylthioether Dicarboxylic acid or derivatives Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Methionine 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 Secondary carboxylic acid amide Sulfenyl compound Thia fatty acid Thioether Aliphatic acyclic compounds logp -2.96 ALOGPS logs -1.68 ALOGPS logp -3.7 ChemAxon pka_strongest_acidic 3.12 ChemAxon pka_strongest_basic 8.53 ChemAxon iupac 3-amino-3-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propanoic acid ChemAxon average_mass 264.299 ChemAxon mono_mass 264.077992322 ChemAxon smiles CSCCC(NC(=O)C(N)CC(O)=O)C(O)=O ChemAxon formula C9H16N2O5S ChemAxon inchi InChI=1S/C9H16N2O5S/c1-17-3-2-6(9(15)16)11-8(14)5(10)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16) ChemAxon inchikey DYDKXJWQCIVTMR-UHFFFAOYSA-N ChemAxon polar_surface_area 129.72 ChemAxon refractivity 60.92 ChemAxon polarizability 25.71 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 6 ChemAxon donor_count 4 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::CMs 16896 Specdb::CMs 40847 Specdb::CMs 158375 Specdb::MsMs 303370 Specdb::MsMs 303371 Specdb::MsMs 303372 Specdb::MsMs 346297 Specdb::MsMs 346298 Specdb::MsMs 346299 Specdb::MsMs 3223204 Specdb::MsMs 3223205 Specdb::MsMs 3223206 Specdb::MsMs 3223207 Specdb::MsMs 3223208 Specdb::MsMs 3223209 Specdb::NmrOneD 105058 Specdb::NmrOneD 105059 Specdb::NmrOneD 105060 Specdb::NmrOneD 105061 Specdb::NmrOneD 105062 Specdb::NmrOneD 105063 Specdb::NmrOneD 105064 Specdb::NmrOneD 105065 Specdb::NmrOneD 105066 Specdb::NmrOneD 105067 Specdb::NmrOneD 105068 Specdb::NmrOneD 105069 Specdb::NmrOneD 105070 Specdb::NmrOneD 105071 Specdb::NmrOneD 105072 Specdb::NmrOneD 105073 Specdb::NmrOneD 105074 Specdb::NmrOneD 105075 Specdb::NmrOneD 105076 Specdb::NmrOneD 105077 FDB111813 21488123 15507683 174467