1.0 2018-07-17 17:23:49 UTC 2020-03-13 17:35:07 UTC BMDB0062262 BMDB62262 Threoninyl-Valine Threoninyl-valine, also known as T-V dipeptide or THR-val, 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. Threoninyl-valine is possibly soluble (in water) and a very strong basic compound (based on its pKa). 2-[(2-Amino-1,3-dihydroxybutylidene)amino]-3-methylbutanoate L-Threoninyl-L-valine T-V Dipeptide THR-Val Threonine valine dipeptide Threonine-valine dipeptide Threoninylvaline TV Dipeptide C9H18N2O4 218.2502 218.126657074 2-[(2-amino-1,3-dihydroxybutylidene)amino]-3-methylbutanoic acid 2-[(2-amino-1,3-dihydroxybutylidene)amino]-3-methylbutanoic acid CC(C)C(N=C(O)C(N)C(C)O)C(O)=O InChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15) CKHWEVXPLJBEOZ-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 Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Hydroxy fatty acids Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary alcohols Secondary carboxylic acid amides Valine and derivatives Alcohol Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Hydroxy fatty acid Methyl-branched fatty acid 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 Primary aliphatic amine Primary amine Secondary alcohol Secondary carboxylic acid amide Valine or derivatives Aliphatic acyclic compounds logp -2.36 ALOGPS logs -1.41 ALOGPS logp -2.5 ChemAxon pka_strongest_acidic 3.12 ChemAxon pka_strongest_basic 9.08 ChemAxon iupac 2-[(2-amino-1,3-dihydroxybutylidene)amino]-3-methylbutanoic acid ChemAxon average_mass 218.2502 ChemAxon mono_mass 218.126657074 ChemAxon smiles CC(C)C(N=C(O)C(N)C(C)O)C(O)=O ChemAxon formula C9H18N2O4 ChemAxon inchi InChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15) ChemAxon inchikey CKHWEVXPLJBEOZ-UHFFFAOYSA-N ChemAxon polar_surface_area 116.14 ChemAxon refractivity 53.27 ChemAxon polarizability 22.41 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 4 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 23546 Specdb::CMs 41107 Specdb::MsMs 318169 Specdb::MsMs 318170 Specdb::MsMs 318171 Specdb::MsMs 364870 Specdb::MsMs 364871 Specdb::MsMs 364872 Specdb::MsMs 3610639 Specdb::MsMs 3610640 Specdb::MsMs 3610641 Specdb::MsMs 3610642 Specdb::MsMs 3610643 Specdb::MsMs 3610644 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 FDB098228 368896 416721 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