1.0 2018-07-17 17:23:59 UTC 2020-04-22 15:51:47 UTC BMDB0062264 BMDB62264 Tryptophyl-Leucine Tryptophyl-leucine, also known as W-L dipeptide or TRP-leu, 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. Tryptophyl-leucine is possibly soluble (in water) and a very strong basic compound (based on its pKa). L-Tryptophyl-L-leucine TRP-Leu Tryptophan leucine dipeptide Tryptophan-leucine dipeptide Tryptophylleucine W-L Dipeptide WL Dipeptide Tryptophan-leucine 2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-4-methylpentanoate C17H23N3O3 317.3828 317.173941617 2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-4-methylpentanoic acid 2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-4-methylpentanoic acid CC(C)CC(N=C(O)C(N)CC1=CNC2=CC=CC=C12)C(O)=O InChI=1S/C17H23N3O3/c1-10(2)7-15(17(22)23)20-16(21)13(18)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) LYMVXFSTACVOLP-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 Aralkylamines Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Fatty amides Heteroaromatic compounds Hydrocarbon derivatives Leucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Substituted pyrroles Tryptamines and derivatives 3-alkylindole Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Leucine or derivatives Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid 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 Triptan Aromatic heteropolycyclic compounds logp -0.28 ALOGPS logs -3.61 ALOGPS logp 0.24 ChemAxon pka_strongest_acidic 3.59 ChemAxon pka_strongest_basic 9.48 ChemAxon iupac 2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-4-methylpentanoic acid ChemAxon average_mass 317.3828 ChemAxon mono_mass 317.173941617 ChemAxon smiles CC(C)CC(N=C(O)C(N)CC1=CNC2=CC=CC=C12)C(O)=O ChemAxon formula C17H23N3O3 ChemAxon inchi InChI=1S/C17H23N3O3/c1-10(2)7-15(17(22)23)20-16(21)13(18)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 LYMVXFSTACVOLP-UHFFFAOYSA-N ChemAxon polar_surface_area 111.7 ChemAxon refractivity 87.7 ChemAxon polarizability 34.73 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 20928 Specdb::CMs 41119 Specdb::CMs 133864 Specdb::CMs 141598 Specdb::MsMs 312586 Specdb::MsMs 312587 Specdb::MsMs 312588 Specdb::MsMs 357877 Specdb::MsMs 357878 Specdb::MsMs 357879 Specdb::MsMs 2410987 Specdb::MsMs 2410988 Specdb::MsMs 2410989 Specdb::MsMs 2554963 Specdb::MsMs 2554964 Specdb::MsMs 2554965 Specdb::NmrOneD 107778 Specdb::NmrOneD 107779 Specdb::NmrOneD 107780 Specdb::NmrOneD 107781 Specdb::NmrOneD 107782 Specdb::NmrOneD 107783 Specdb::NmrOneD 107784 Specdb::NmrOneD 107785 Specdb::NmrOneD 107786 Specdb::NmrOneD 107787 Specdb::NmrOneD 107788 Specdb::NmrOneD 107789 Specdb::NmrOneD 107790 Specdb::NmrOneD 107791 Specdb::NmrOneD 107792 Specdb::NmrOneD 107793 Specdb::NmrOneD 107794 Specdb::NmrOneD 107795 Specdb::NmrOneD 107796 Specdb::NmrOneD 107797 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 FDB098230 323786 286756 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