1.0 2018-07-17 17:51:03 UTC 2020-03-13 17:36:58 UTC BMDB0062575 BMDB62575 Pro-Pro-Phe Pro-pro-phe 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. Pro-pro-phe is possibly soluble (in water) and a very strong basic compound (based on its pKa). 2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-phenylpropanoate C19H25N3O4 359.426 359.184506297 2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-phenylpropanoic acid 2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-phenylpropanoic acid OC(=O)C(CC1=CC=CC=C1)N=C(O)C1CCCN1C(=O)C1CCCN1 InChI=1S/C19H25N3O4/c23-17(21-15(19(25)26)12-13-6-2-1-3-7-13)16-9-5-11-22(16)18(24)14-8-4-10-20-14/h1-3,6-7,14-16,20H,4-5,8-12H2,(H,21,23)(H,25,26) NAIPAPCKKRCMBL-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 Azacyclic compounds Carbonyl compounds Carboxylic acids Dialkylamines Hydrocarbon derivatives Monocarboxylic acids and derivatives N-acyl-alpha amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Phenylalanine and derivatives Phenylpropanoic acids Proline and derivatives Pyrrolidinecarboxamides Secondary carboxylic acid amides Tertiary carboxylic acid amides 3-phenylpropanoic-acid Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic heteromonocyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Hydrocarbon derivative 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 Phenylalanine or derivatives Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary aliphatic amine Secondary amine Secondary carboxylic acid amide Tertiary carboxylic acid amide Aromatic heteromonocyclic compounds logp -0.52 ALOGPS logs -3.12 ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 3.56 ChemAxon pka_strongest_basic 9.82 ChemAxon iupac 2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-phenylpropanoic acid ChemAxon average_mass 359.426 ChemAxon mono_mass 359.184506297 ChemAxon smiles OC(=O)C(CC1=CC=CC=C1)N=C(O)C1CCCN1C(=O)C1CCCN1 ChemAxon formula C19H25N3O4 ChemAxon inchi InChI=1S/C19H25N3O4/c23-17(21-15(19(25)26)12-13-6-2-1-3-7-13)16-9-5-11-22(16)18(24)14-8-4-10-20-14/h1-3,6-7,14-16,20H,4-5,8-12H2,(H,21,23)(H,25,26) ChemAxon inchikey NAIPAPCKKRCMBL-UHFFFAOYSA-N ChemAxon polar_surface_area 102.23 ChemAxon refractivity 95.49 ChemAxon polarizability 37.4 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1237285 Specdb::MsMs 1237286 Specdb::MsMs 1237287 Specdb::MsMs 1352749 Specdb::MsMs 1352750 Specdb::MsMs 1352751 Specdb::MsMs 3610747 Specdb::MsMs 3610748 Specdb::MsMs 3610749 Specdb::MsMs 3610750 Specdb::MsMs 3610751 Specdb::MsMs 3610752 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 FDB098400 16574062 18223681 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