1.0 2018-07-17 17:22:33 UTC 2020-04-22 15:51:44 UTC BMDB0062247 BMDB62247 Leucyl-Tryptophan Leucyl-tryptophan, also known as L-W dipeptide or leu-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. Leucyl-tryptophan is possibly soluble (in water) and a very strong basic compound (based on its pKa). L-Leucyl-L-tryptophan L-W Dipeptide Leu-TRP Leucine tryptophan dipeptide Leucine-tryptophan dipeptide Leucyltryptophan LW Dipeptide 2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-(1H-indol-3-yl)propanoate C17H23N3O3 317.3828 317.173941617 2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-3-(1H-indol-3-yl)propanoic acid 2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-3-(1H-indol-3-yl)propanoic acid CC(C)CC(N)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O InChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)20-15(17(22)23)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23) BQVUABVGYYSDCJ-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 Leucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Substituted pyrroles 3-alkylindole 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 Leucine 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 Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Pyrrole Secondary carboxylic acid amide Substituted pyrrole Aromatic heteropolycyclic compounds logp -0.32 ALOGPS logs -3.58 ALOGPS logp 0.25 ChemAxon pka_strongest_acidic 3.67 ChemAxon pka_strongest_basic 9.61 ChemAxon iupac 2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-3-(1H-indol-3-yl)propanoic acid ChemAxon average_mass 317.3828 ChemAxon mono_mass 317.173941617 ChemAxon smiles CC(C)CC(N)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O ChemAxon formula C17H23N3O3 ChemAxon inchi InChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)20-15(17(22)23)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23) ChemAxon inchikey BQVUABVGYYSDCJ-UHFFFAOYSA-N ChemAxon polar_surface_area 111.7 ChemAxon refractivity 87.7 ChemAxon polarizability 33.8 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 4 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 19599 Specdb::CMs 40988 Specdb::CMs 130884 Specdb::CMs 138618 Specdb::MsMs 309613 Specdb::MsMs 309614 Specdb::MsMs 309615 Specdb::MsMs 354100 Specdb::MsMs 354101 Specdb::MsMs 354102 Specdb::MsMs 2409076 Specdb::MsMs 2409077 Specdb::MsMs 2409078 Specdb::MsMs 2552855 Specdb::MsMs 2552856 Specdb::MsMs 2552857 Specdb::NmrOneD 106378 Specdb::NmrOneD 106379 Specdb::NmrOneD 106380 Specdb::NmrOneD 106381 Specdb::NmrOneD 106382 Specdb::NmrOneD 106383 Specdb::NmrOneD 106384 Specdb::NmrOneD 106385 Specdb::NmrOneD 106386 Specdb::NmrOneD 106387 Specdb::NmrOneD 106388 Specdb::NmrOneD 106389 Specdb::NmrOneD 106390 Specdb::NmrOneD 106391 Specdb::NmrOneD 106392 Specdb::NmrOneD 106393 Specdb::NmrOneD 106394 Specdb::NmrOneD 106395 Specdb::NmrOneD 106396 Specdb::NmrOneD 106397 Milk Commercial whole milk with 3.25% fat Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. 29291809 Milk Commercial milk, by CIL LC-MS Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. 28306241 Milk Raw milk, by GC-MS and RP-UPLC-Qtrap Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. 28965405 FDB098213 291664 329275 174310 Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. 28306241 Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. 28965405 Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. 29291809