1.0 2018-07-17 17:49:49 UTC 2020-03-13 17:36:52 UTC BMDB0062563 BMDB62563 Leu-Arg-Leu-Ile Leu-arg-leu-ile belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Leu-arg-leu-ile is possibly soluble (in water) and a very strong basic compound (based on its pKa). 2-{[2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-3-methylpentanoate C24H47N7O5 513.684 513.363867641 2-{[2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-3-methylpentanoic acid 2-{[2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-3-methylpentanoic acid CCC(C)C(N=C(O)C(CC(C)C)N=C(O)C(CCCNC(N)=N)N=C(O)C(N)CC(C)C)C(O)=O InChI=1S/C24H47N7O5/c1-7-15(6)19(23(35)36)31-22(34)18(12-14(4)5)30-21(33)17(9-8-10-28-24(26)27)29-20(32)16(25)11-13(2)3/h13-19H,7-12,25H2,1-6H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)(H4,26,27,28) UEEBGIUHABTYMD-UHFFFAOYSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides Alpha amino acid amides Amino acids Carbonyl compounds Carboximidamides Carboxylic acids Guanidines Hydrocarbon derivatives Isoleucine and derivatives Leucine and derivatives Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Secondary carboxylic acid amides Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboximidamide Carboxylic acid Fatty acid Fatty acyl Fatty amide Guanidine Hydrocarbon derivative Isoleucine or derivatives Leucine or derivatives Methyl-branched fatty acid Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-substituted-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Secondary carboxylic acid amide Aliphatic acyclic compounds logp -0.98 ALOGPS logs -3.88 ALOGPS logp -1 ChemAxon pka_strongest_acidic 3.22 ChemAxon pka_strongest_basic 11.94 ChemAxon iupac 2-{[2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-3-methylpentanoic acid ChemAxon average_mass 513.684 ChemAxon mono_mass 513.363867641 ChemAxon smiles CCC(C)C(N=C(O)C(CC(C)C)N=C(O)C(CCCNC(N)=N)N=C(O)C(N)CC(C)C)C(O)=O ChemAxon formula C24H47N7O5 ChemAxon inchi InChI=1S/C24H47N7O5/c1-7-15(6)19(23(35)36)31-22(34)18(12-14(4)5)30-21(33)17(9-8-10-28-24(26)27)29-20(32)16(25)11-13(2)3/h13-19H,7-12,25H2,1-6H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)(H4,26,27,28) ChemAxon inchikey UEEBGIUHABTYMD-UHFFFAOYSA-N ChemAxon polar_surface_area 222.99 ChemAxon refractivity 148.32 ChemAxon polarizability 57.54 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1235407 Specdb::MsMs 1235408 Specdb::MsMs 1235409 Specdb::MsMs 1350883 Specdb::MsMs 1350884 Specdb::MsMs 1350885 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 16656463 22703053 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