1.0 2018-07-17 17:49:26 UTC 2020-03-13 17:36:49 UTC BMDB0062559 BMDB62559 Ile-Ile-Ile-Pro Ile-ile-ile-pro 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. Ile-ile-ile-pro is possibly soluble (in water) and a very strong basic compound (based on its pKa). 1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylate C23H42N4O5 454.612 454.315520468 1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid 1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid CCC(C)C(N)C(O)=NC(C(C)CC)C(O)=NC(C(C)CC)C(=O)N1CCCC1C(O)=O InChI=1S/C23H42N4O5/c1-7-13(4)17(24)20(28)25-18(14(5)8-2)21(29)26-19(15(6)9-3)22(30)27-12-10-11-16(27)23(31)32/h13-19H,7-12,24H2,1-6H3,(H,25,28)(H,26,29)(H,31,32) OCEZPDBEDULORM-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 Azacyclic compounds Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Isoleucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Proline and derivatives Pyrrolidine carboxylic acids Secondary carboxylic acid amides Tertiary carboxylic acid amides Aliphatic heteromonocyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Azacycle Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Hydrocarbon derivative Isoleucine or derivatives Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acylpyrrolidine N-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid Pyrrolidine carboxylic acid or derivatives Secondary carboxylic acid amide Tertiary carboxylic acid amide Aliphatic heteromonocyclic compounds logp -0.02 ALOGPS logs -4.00 ALOGPS logp 1.03 ChemAxon pka_strongest_acidic 3.36 ChemAxon pka_strongest_basic 9.67 ChemAxon iupac 1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid ChemAxon average_mass 454.612 ChemAxon mono_mass 454.315520468 ChemAxon smiles CCC(C)C(N)C(O)=NC(C(C)CC)C(O)=NC(C(C)CC)C(=O)N1CCCC1C(O)=O ChemAxon formula C23H42N4O5 ChemAxon inchi InChI=1S/C23H42N4O5/c1-7-13(4)17(24)20(28)25-18(14(5)8-2)21(29)26-19(15(6)9-3)22(30)27-12-10-11-16(27)23(31)32/h13-19H,7-12,24H2,1-6H3,(H,25,28)(H,26,29)(H,31,32) ChemAxon inchikey OCEZPDBEDULORM-UHFFFAOYSA-N ChemAxon polar_surface_area 148.81 ChemAxon refractivity 121.91 ChemAxon polarizability 50.78 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 8 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 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 FDB098386 16651656 18295197 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