1.0 2018-07-17 17:24:04 UTC 2020-04-22 15:51:47 UTC BMDB0062265 BMDB62265 Tyrosyl-Leucine Tyrosyl-leucine, also known as y-L dipeptide or tyr-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. Tyrosyl-leucine is possibly soluble (in water) and a very strong basic compound (based on its pKa). L-Tyrosyl-L-leucine Tyr-leu Tyrosine leucine dipeptide Tyrosine-leucine dipeptide Tyrosylleucine Y-L dipeptide yl Dipeptide 2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoate C15H22N2O4 294.3462 294.157957202 2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoic acid 2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoic acid CC(C)CC(N=C(O)C(N)CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C15H22N2O4/c1-9(2)7-13(15(20)21)17-14(19)12(16)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21) AUEJLPRZGVVDNU-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 1-hydroxy-2-unsubstituted benzenoids Alpha amino acid amides Amino acids Amphetamines and derivatives Aralkylamines Carbonyl compounds Carboxylic acids Fatty amides Hydrocarbon derivatives Leucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Phenylalanine and derivatives Secondary carboxylic acid amides Tyrosine and derivatives 1-hydroxy-2-unsubstituted benzenoid Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aralkylamine Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Hydrocarbon derivative Leucine or derivatives Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenylalanine or derivatives Primary aliphatic amine Primary amine Secondary carboxylic acid amide Tyrosine or derivatives Aromatic homomonocyclic compounds logp -1.04 ALOGPS logs -2.98 ALOGPS logp -0.17 ChemAxon pka_strongest_acidic 3.35 ChemAxon pka_strongest_basic 9.84 ChemAxon iupac 2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoic acid ChemAxon average_mass 294.3462 ChemAxon mono_mass 294.157957202 ChemAxon smiles CC(C)CC(N=C(O)C(N)CC1=CC=C(O)C=C1)C(O)=O ChemAxon formula C15H22N2O4 ChemAxon inchi InChI=1S/C15H22N2O4/c1-9(2)7-13(15(20)21)17-14(19)12(16)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21) ChemAxon inchikey AUEJLPRZGVVDNU-UHFFFAOYSA-N ChemAxon polar_surface_area 116.14 ChemAxon refractivity 78.59 ChemAxon polarizability 31.72 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 288334 Specdb::MsMs 288335 Specdb::MsMs 288336 Specdb::MsMs 327415 Specdb::MsMs 327416 Specdb::MsMs 327417 Specdb::MsMs 2416135 Specdb::MsMs 2416136 Specdb::MsMs 2416137 Specdb::MsMs 2546436 Specdb::MsMs 2546437 Specdb::MsMs 2546438 Specdb::CMs 10109 Specdb::CMs 41140 Specdb::CMs 157397 Specdb::NmrOneD 107938 Specdb::NmrOneD 107939 Specdb::NmrOneD 107940 Specdb::NmrOneD 107941 Specdb::NmrOneD 107942 Specdb::NmrOneD 107943 Specdb::NmrOneD 107944 Specdb::NmrOneD 107945 Specdb::NmrOneD 107946 Specdb::NmrOneD 107947 Specdb::NmrOneD 107948 Specdb::NmrOneD 107949 Specdb::NmrOneD 107950 Specdb::NmrOneD 107951 Specdb::NmrOneD 107952 Specdb::NmrOneD 107953 Specdb::NmrOneD 107954 Specdb::NmrOneD 107955 Specdb::NmrOneD 107956 Specdb::NmrOneD 107957 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 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 FDB098231 3664634 4466134 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 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