1.0 2018-07-17 17:23:44 UTC 2020-03-13 17:35:06 UTC BMDB0062261 BMDB62261 Threoninyl-Tryptophan Threoninyl-tryptophan, also known as T-W dipeptide or THR-TRP, 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-tryptophan is possibly soluble (in water) and a very strong basic compound (based on its pKa). 2-[(2-Amino-1,3-dihydroxybutylidene)amino]-3-(1H-indol-3-yl)propanoate L-Threoninyl-L-tryptophan T-W Dipeptide THR-TRP Threonine tryptophan dipeptide Threonine-tryptophan dipeptide Threoninyltryptophan TW Dipeptide C15H19N3O4 305.3291 305.137556111 2-[(2-amino-1,3-dihydroxybutylidene)amino]-3-(1H-indol-3-yl)propanoic acid 2-[(2-amino-1,3-dihydroxybutylidene)amino]-3-(1H-indol-3-yl)propanoic acid CC(O)C(N)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O InChI=1S/C15H19N3O4/c1-8(19)13(16)14(20)18-12(15(21)22)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22) KAFKKRJQHOECGW-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 3-alkylindoles Alpha amino acid amides Amino acids Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Indolyl carboxylic acids and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary alcohols Secondary carboxylic acid amides Substituted pyrroles 3-alkylindole Alcohol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Indolyl carboxylic acid derivative 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 Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Pyrrole Secondary alcohol Secondary carboxylic acid amide Substituted pyrrole Aromatic heteropolycyclic compounds logp -1.70 ALOGPS logs -2.97 ALOGPS logp -1.6 ChemAxon pka_strongest_acidic 3.14 ChemAxon pka_strongest_basic 9.08 ChemAxon iupac 2-[(2-amino-1,3-dihydroxybutylidene)amino]-3-(1H-indol-3-yl)propanoic acid ChemAxon average_mass 305.3291 ChemAxon mono_mass 305.137556111 ChemAxon smiles CC(O)C(N)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O ChemAxon formula C15H19N3O4 ChemAxon inchi InChI=1S/C15H19N3O4/c1-8(19)13(16)14(20)18-12(15(21)22)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22) ChemAxon inchikey KAFKKRJQHOECGW-UHFFFAOYSA-N ChemAxon polar_surface_area 131.93 ChemAxon refractivity 79.98 ChemAxon polarizability 31.32 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 10813 Specdb::CMs 41105 Specdb::MsMs 289813 Specdb::MsMs 289814 Specdb::MsMs 289815 Specdb::MsMs 329356 Specdb::MsMs 329357 Specdb::MsMs 329358 Specdb::MsMs 3610633 Specdb::MsMs 3610634 Specdb::MsMs 3610635 Specdb::MsMs 3610636 Specdb::MsMs 3610637 Specdb::MsMs 3610638 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 FDB098227 16568396 18218247 172531 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