1.0 2018-07-17 17:50:00 UTC 2020-03-13 17:36:53 UTC BMDB0062565 BMDB62565 Leu-Pro-Ile Leu-pro-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-pro-ile is possibly soluble (in water) and a very strong basic compound (based on its pKa). 2-({[1-(2-amino-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoate C17H31N3O4 341.452 341.23145649 2-({[1-(2-amino-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid 2-({[1-(2-amino-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid CCC(C)C(N=C(O)C1CCCN1C(=O)C(N)CC(C)C)C(O)=O InChI=1S/C17H31N3O4/c1-5-11(4)14(17(23)24)19-15(21)13-7-6-8-20(13)16(22)12(18)9-10(2)3/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24) YUTNOGOMBNYPFH-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 Heterocyclic fatty acids Hydrocarbon derivatives Isoleucine and derivatives Leucine and derivatives Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids N-acylpyrrolidines Organic oxides Proline and derivatives Pyrrolidinecarboxamides 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 Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Heterocyclic fatty acid 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-acylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Primary aliphatic amine Primary amine Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary carboxylic acid amide Tertiary carboxylic acid amide Aliphatic heteromonocyclic compounds logp -1.01 ALOGPS logs -3.04 ALOGPS logp -0.42 ChemAxon pka_strongest_acidic 3.72 ChemAxon pka_strongest_basic 8.43 ChemAxon iupac 2-({[1-(2-amino-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid ChemAxon average_mass 341.452 ChemAxon mono_mass 341.23145649 ChemAxon smiles CCC(C)C(N=C(O)C1CCCN1C(=O)C(N)CC(C)C)C(O)=O ChemAxon formula C17H31N3O4 ChemAxon inchi InChI=1S/C17H31N3O4/c1-5-11(4)14(17(23)24)19-15(21)13-7-6-8-20(13)16(22)12(18)9-10(2)3/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24) ChemAxon inchikey YUTNOGOMBNYPFH-UHFFFAOYSA-N ChemAxon polar_surface_area 116.22 ChemAxon refractivity 90.57 ChemAxon polarizability 38.01 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 6 ChemAxon donor_count 3 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 1277827 Specdb::MsMs 1277828 Specdb::MsMs 1277829 Specdb::MsMs 1392739 Specdb::MsMs 1392740 Specdb::MsMs 1392741 Specdb::MsMs 3610711 Specdb::MsMs 3610712 Specdb::MsMs 3610713 Specdb::MsMs 3610714 Specdb::MsMs 3610715 Specdb::MsMs 3610716 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 FDB098392 16572534 18222229 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