1.0 2018-07-17 17:22:55 UTC 2020-04-22 15:51:44 UTC BMDB0062251 BMDB62251 Methionyl-Alanine Methionyl-alanine, also known as m-a dipeptide or met-ala, 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-alanine is possibly soluble (in water) and a very strong basic compound (based on its pKa). L-Methionyl-L-alanine m-a Dipeptide MA dipeptide Met-ala Methionine alanine dipeptide Methionine-alanine dipeptide Methionylalanine 2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}propanoate 2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}propanoate 2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}propanoic acid C8H16N2O3S 220.289 220.088163078 2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}propanoic acid 2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}propanoic acid CSCCC(N)C(O)=NC(C)C(O)=O InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13) JHKXZYLNVJRAAJ-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 Alanine and derivatives Alpha amino acid amides Amino acids Carbonyl compounds Carboxylic acids Dialkylthioethers Hydrocarbon derivatives Methionine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Sulfenyl compounds Alanine or derivatives Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Carbonyl group Carboxamide group Carboxylic acid Dialkylthioether 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 Secondary carboxylic acid amide Sulfenyl compound Thioether Aliphatic acyclic compounds logp -1.71 ALOGPS logs -1.88 ALOGPS logp -2.1 ChemAxon pka_strongest_acidic 3.49 ChemAxon pka_strongest_basic 9.59 ChemAxon iupac 2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}propanoic acid ChemAxon average_mass 220.289 ChemAxon mono_mass 220.088163078 ChemAxon smiles CSCCC(N)C(O)=NC(C)C(O)=O ChemAxon formula C8H16N2O3S ChemAxon inchi InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13) ChemAxon inchikey JHKXZYLNVJRAAJ-UHFFFAOYSA-N ChemAxon polar_surface_area 95.91 ChemAxon refractivity 55.41 ChemAxon polarizability 23.19 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 3 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 23116 Specdb::CMs 41013 Specdb::CMs 146487 Specdb::MsMs 317323 Specdb::MsMs 317324 Specdb::MsMs 317325 Specdb::MsMs 363775 Specdb::MsMs 363776 Specdb::MsMs 363777 Specdb::MsMs 2431807 Specdb::MsMs 2431808 Specdb::MsMs 2431809 Specdb::MsMs 2503157 Specdb::MsMs 2503158 Specdb::MsMs 2503159 Specdb::NmrOneD 156110 Specdb::NmrOneD 156111 Specdb::NmrOneD 156112 Specdb::NmrOneD 156113 Specdb::NmrOneD 156114 Specdb::NmrOneD 156115 Specdb::NmrOneD 156116 Specdb::NmrOneD 156117 Specdb::NmrOneD 156118 Specdb::NmrOneD 156119 Specdb::NmrOneD 156120 Specdb::NmrOneD 156121 Specdb::NmrOneD 156122 Specdb::NmrOneD 156123 Specdb::NmrOneD 156124 Specdb::NmrOneD 156125 Specdb::NmrOneD 156126 Specdb::NmrOneD 156127 Specdb::NmrOneD 156128 Specdb::NmrOneD 156129 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 FDB098217 14625127 14878381 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