1.0 2018-07-17 17:24:09 UTC 2020-04-22 15:51:48 UTC BMDB0062266 BMDB62266 Tyrosyl-Valine Tyrosyl-valine, also known as y-V dipeptide or tyr-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. Tyrosyl-valine is possibly soluble (in water) and a very strong basic compound (based on its pKa). L-Tyrosyl-L-valine Tyr-val Tyrosine valine dipeptide Tyrosine-valine dipeptide Tyrosylvaline Y-V dipeptide YV dipeptide 2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylbutanoate C14H20N2O4 280.3196 280.142307138 2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylbutanoic acid 2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylbutanoic acid CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20) OYOQKMOWUDVWCR-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 Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Phenylalanine and derivatives Secondary carboxylic acid amides Tyrosine and derivatives Valine 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 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 Valine or derivatives Aromatic homomonocyclic compounds logp -1.34 ALOGPS logs -2.79 ALOGPS logp -0.55 ChemAxon pka_strongest_acidic 3.3 ChemAxon pka_strongest_basic 9.84 ChemAxon iupac 2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylbutanoic acid ChemAxon average_mass 280.3196 ChemAxon mono_mass 280.142307138 ChemAxon smiles CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(O)=O ChemAxon formula C14H20N2O4 ChemAxon inchi InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20) ChemAxon inchikey OYOQKMOWUDVWCR-UHFFFAOYSA-N ChemAxon polar_surface_area 116.14 ChemAxon refractivity 73.91 ChemAxon polarizability 29.61 ChemAxon rotatable_bond_count 6 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::CMs 18455 Specdb::CMs 41149 Specdb::CMs 157128 Specdb::MsMs 306925 Specdb::MsMs 306926 Specdb::MsMs 306927 Specdb::MsMs 350731 Specdb::MsMs 350732 Specdb::MsMs 350733 Specdb::MsMs 2427562 Specdb::MsMs 2427563 Specdb::MsMs 2427564 Specdb::MsMs 2510722 Specdb::MsMs 2510723 Specdb::MsMs 2510724 Specdb::NmrOneD 107958 Specdb::NmrOneD 107959 Specdb::NmrOneD 107960 Specdb::NmrOneD 107961 Specdb::NmrOneD 107962 Specdb::NmrOneD 107963 Specdb::NmrOneD 107964 Specdb::NmrOneD 107965 Specdb::NmrOneD 107966 Specdb::NmrOneD 107967 Specdb::NmrOneD 107968 Specdb::NmrOneD 107969 Specdb::NmrOneD 107970 Specdb::NmrOneD 107971 Specdb::NmrOneD 107972 Specdb::NmrOneD 107973 Specdb::NmrOneD 107974 Specdb::NmrOneD 107975 Specdb::NmrOneD 107976 Specdb::NmrOneD 107977 Milk Commercial whole milk with 3.25% fat 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 Milk Raw milk, by UPLC-Q-TOF MS E Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601 FDB098232 14526376 14767562 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 Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601 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