1.0 2016-10-03 18:14:06 UTC 2020-04-22 15:43:05 UTC BMDB0011174 BMDB11174 L-isoleucyl-L-proline Isoleucylproline 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. Isoleucylproline is possibly soluble (in water) and a very strong basic compound (based on its pKa). C11H20N2O3 228.2881 228.147392516 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylic acid ile-pro CCC(C)C(N)C(=O)N1CCCC1C(O)=O InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16) BBIXOODYWPFNDT-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 Alpha amino acid amides Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Isoleucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Proline and derivatives Pyrrolidine carboxylic acids Tertiary 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 Carbonyl group Carboxamide group Carboxylic acid Hydrocarbon derivative Isoleucine or derivatives 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 Organopnictogen compound Primary aliphatic amine Primary amine Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid Pyrrolidine carboxylic acid or derivatives Tertiary carboxylic acid amide Aliphatic heteromonocyclic compounds Solid logp -0.45 ALOGPS logs -0.66 ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 3.92 ChemAxon pka_strongest_basic 8.5 ChemAxon iupac 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylic acid ChemAxon average_mass 228.2881 ChemAxon mono_mass 228.147392516 ChemAxon smiles CCC(C)C(N)C(=O)N1CCCC1C(O)=O ChemAxon formula C11H20N2O3 ChemAxon inchi InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16) ChemAxon inchikey BBIXOODYWPFNDT-UHFFFAOYSA-N ChemAxon polar_surface_area 83.63 ChemAxon refractivity 59.08 ChemAxon polarizability 24.36 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 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 10656 Specdb::CMs 39584 Specdb::MsMs 289486 Specdb::MsMs 289487 Specdb::MsMs 289488 Specdb::MsMs 328909 Specdb::MsMs 328910 Specdb::MsMs 328911 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 FDB027946 342734 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