1.0 2018-07-17 17:23:20 UTC 2020-04-22 15:51:45 UTC BMDB0062256 BMDB62256 Prolyl-Asparagine Prolyl-asparagine, also known as p-N dipeptide or pro-asn, 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. Prolyl-asparagine is possibly soluble (in water) and a very strong basic compound (based on its pKa). L-Prolyl-L-asparagine p-N Dipeptide PN Dipeptide Pro-asn Proline asparagine dipeptide Proline-asparagine dipeptide Prolylasparagine 2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoate C9H15N3O4 229.2331 229.106255983 2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid 2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid OC(=N)CC(N=C(O)C1CCCN1)C(O)=O InChI=1S/C9H15N3O4/c10-7(13)4-6(9(15)16)12-8(14)5-2-1-3-11-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16) JQOHKCDMINQZRV-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 Asparagine and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acids Dialkylamines Fatty amides Heterocyclic fatty acids Hydrocarbon derivatives Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Primary carboxylic acid amides 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 Asparagine or derivatives Azacycle Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Heterocyclic fatty acid Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary carboxylic acid amide Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary aliphatic amine Secondary amine Secondary carboxylic acid amide Aliphatic heteromonocyclic compounds logp -1.37 ALOGPS logs -2.47 ALOGPS logp -5.8 ChemAxon pka_strongest_acidic -1.6 ChemAxon pka_strongest_basic 12.93 ChemAxon iupac 2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid ChemAxon average_mass 229.2331 ChemAxon mono_mass 229.106255983 ChemAxon smiles OC(=N)CC(N=C(O)C1CCCN1)C(O)=O ChemAxon formula C9H15N3O4 ChemAxon inchi InChI=1S/C9H15N3O4/c10-7(13)4-6(9(15)16)12-8(14)5-2-1-3-11-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16) ChemAxon inchikey JQOHKCDMINQZRV-UHFFFAOYSA-N ChemAxon polar_surface_area 126 ChemAxon refractivity 64.68 ChemAxon polarizability 22.17 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 5 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 18839 Specdb::CMs 41053 Specdb::CMs 165084 Specdb::MsMs 307864 Specdb::MsMs 307865 Specdb::MsMs 307866 Specdb::MsMs 351913 Specdb::MsMs 351914 Specdb::MsMs 351915 Specdb::MsMs 2296316 Specdb::MsMs 2296317 Specdb::MsMs 2296318 Specdb::MsMs 2643276 Specdb::MsMs 2643277 Specdb::MsMs 2643278 Specdb::NmrOneD 14502 Specdb::NmrOneD 14503 Specdb::NmrOneD 14504 Specdb::NmrOneD 14505 Specdb::NmrOneD 14506 Specdb::NmrOneD 14507 Specdb::NmrOneD 14508 Specdb::NmrOneD 14509 Specdb::NmrOneD 14510 Specdb::NmrOneD 14511 Specdb::NmrOneD 14512 Specdb::NmrOneD 14513 Specdb::NmrOneD 14514 Specdb::NmrOneD 14515 Specdb::NmrOneD 14516 Specdb::NmrOneD 14517 Specdb::NmrOneD 14518 Specdb::NmrOneD 14519 Specdb::NmrOneD 14520 Specdb::NmrOneD 14521 Milk By UPLC-Q-TOF Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828 FDB098222 13434069 18464218 Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828