1.0 2018-07-17 17:50:57 UTC 2020-03-13 17:36:57 UTC BMDB0062574 BMDB62574 Pro-Ile Pro-ile, also known as L-pro-L-ile or PI, 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. Pro-ile is possibly soluble (in water) and a very strong basic compound (based on its pKa). L-Pro-L-ile N-L-Prolyl-L-isoleucine PI Prolylisoleucine C11H20N2O3 228.292 228.147392512 (2S,3S)-2-({hydroxy[(2S)-pyrrolidin-2-yl]methylidene}amino)-3-methylpentanoic acid (2S,3S)-2-{[hydroxy((2S)-pyrrolidin-2-yl)methylidene]amino}-3-methylpentanoic acid 51926-51-3 [H][C@](C)(CC)[C@]([H])(N=C(O)[C@]1([H])CCCN1)C(O)=O InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1 OCYROESYHWUPBP-CIUDSAMLSA-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 Alpha amino acid amides Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acid salts Carboxylic acids Dialkylamines Heterocyclic fatty acids Hydrocarbon derivatives Isoleucine and derivatives Methyl-branched fatty acids Monocarboxylic acids and derivatives N-acyl-L-alpha-amino acids Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Proline and derivatives Pyrrolidinecarboxamides Secondary carboxylic acid amides Aliphatic heteromonocyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Azacycle Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid salt Fatty acid Fatty acyl Heterocyclic fatty acid Hydrocarbon derivative Isoleucine or derivatives Methyl-branched fatty acid Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary aliphatic amine Secondary amine Secondary carboxylic acid amide Aliphatic heteromonocyclic compounds dipeptide logp -0.67 ALOGPS logs -2.09 ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 3.4 ChemAxon pka_strongest_basic 9.75 ChemAxon iupac (2S,3S)-2-({hydroxy[(2S)-pyrrolidin-2-yl]methylidene}amino)-3-methylpentanoic acid ChemAxon average_mass 228.292 ChemAxon mono_mass 228.147392512 ChemAxon smiles [H][C@](C)(CC)[C@]([H])(N=C(O)[C@]1([H])CCCN1)C(O)=O ChemAxon formula C11H20N2O3 ChemAxon inchi InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1 ChemAxon inchikey OCYROESYHWUPBP-CIUDSAMLSA-N ChemAxon polar_surface_area 81.92 ChemAxon refractivity 59.48 ChemAxon polarizability 24.68 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 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 1232611 Specdb::MsMs 1232612 Specdb::MsMs 1232613 Specdb::MsMs 1348132 Specdb::MsMs 1348133 Specdb::MsMs 1348134 Specdb::MsMs 3610741 Specdb::MsMs 3610742 Specdb::MsMs 3610743 Specdb::MsMs 3610744 Specdb::MsMs 3610745 Specdb::MsMs 3610746 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 FDB098399 5430866 7079600 74790 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