1.0 2018-07-17 17:50:45 UTC 2020-03-13 17:36:56 UTC BMDB0062572 BMDB62572 Phe-Pro-Ile Phe-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. Phe-pro-ile is possibly soluble (in water) and a very strong basic compound (based on its pKa). 2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoate C20H29N3O4 375.469 375.215806426 2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid 2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid CCC(C)C(N=C(O)C1CCCN1C(=O)C(N)CC1=CC=CC=C1)C(O)=O InChI=1S/C20H29N3O4/c1-3-13(2)17(20(26)27)22-18(24)16-10-7-11-23(16)19(25)15(21)12-14-8-5-4-6-9-14/h4-6,8-9,13,15-17H,3,7,10-12,21H2,1-2H3,(H,22,24)(H,26,27) FZBGMXYQPACKNC-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 Amphetamines and derivatives Aralkylamines 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 Pyrrolidinecarboxamides Secondary carboxylic acid amides Tertiary carboxylic acid amides Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aralkylamine Aromatic heteromonocyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Hydrocarbon derivative Isoleucine or derivatives Monocarboxylic acid or derivatives Monocyclic benzene moiety 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 or derivatives Pyrrolidine-2-carboxamide Secondary carboxylic acid amide Tertiary carboxylic acid amide Aromatic heteromonocyclic compounds logp -0.47 ALOGPS logs -3.48 ALOGPS logp -0.023 ChemAxon pka_strongest_acidic 3.73 ChemAxon pka_strongest_basic 8 ChemAxon iupac 2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid ChemAxon average_mass 375.469 ChemAxon mono_mass 375.215806426 ChemAxon smiles CCC(C)C(N=C(O)C1CCCN1C(=O)C(N)CC1=CC=CC=C1)C(O)=O ChemAxon formula C20H29N3O4 ChemAxon inchi InChI=1S/C20H29N3O4/c1-3-13(2)17(20(26)27)22-18(24)16-10-7-11-23(16)19(25)15(21)12-14-8-5-4-6-9-14/h4-6,8-9,13,15-17H,3,7,10-12,21H2,1-2H3,(H,22,24)(H,26,27) ChemAxon inchikey FZBGMXYQPACKNC-UHFFFAOYSA-N ChemAxon polar_surface_area 116.22 ChemAxon refractivity 101.52 ChemAxon polarizability 39.88 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 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1268731 Specdb::MsMs 1268732 Specdb::MsMs 1268733 Specdb::MsMs 1383757 Specdb::MsMs 1383758 Specdb::MsMs 1383759 Specdb::MsMs 3610729 Specdb::MsMs 3610730 Specdb::MsMs 3610731 Specdb::MsMs 3610732 Specdb::MsMs 3610733 Specdb::MsMs 3610734 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 FDB098397 16573678 18223318 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