1.0 2020-03-03 19:31:30 UTC 2020-05-05 18:38:49 UTC BMDB0063942 BMDB63942 Isoleucyl-Glutamine I-Q dipeptide Ile-GLN IQ dipeptide Isoleucine glutamine dipeptide Isoleucine-glutamine dipeptide Isoleucylglutamine L-Isoleucyl-L-glutamine 2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoate C11H21N3O4 259.3021 259.153206175 2-(2-amino-3-methylpentanamido)-4-carbamoylbutanoic acid 2-(2-amino-3-methylpentanamido)-4-carbamoylbutanoic acid CCC(C)C(N)C(=O)NC(CCC(N)=O)C(O)=O InChI=1S/C11H21N3O4/c1-3-6(2)9(13)10(16)14-7(11(17)18)4-5-8(12)15/h6-7,9H,3-5,13H2,1-2H3,(H2,12,15)(H,14,16)(H,17,18) CNPNWGHRMBQHBZ-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 Branched fatty acids Carbonyl compounds Carboxylic acids Glutamine and derivatives Hydrocarbon derivatives Isoleucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Primary carboxylic acid amides Secondary carboxylic acid amides Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Glutamine or derivatives Hydrocarbon derivative Isoleucine or derivatives Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Primary carboxylic acid amide Secondary carboxylic acid amide Aliphatic acyclic compounds logp -2.59 ALOGPS logs -1.70 ALOGPS logp -3.2 ChemAxon pka_strongest_acidic 3.78 ChemAxon pka_strongest_basic 8.51 ChemAxon iupac 2-(2-amino-3-methylpentanamido)-4-carbamoylbutanoic acid ChemAxon average_mass 259.3021 ChemAxon mono_mass 259.153206175 ChemAxon smiles CCC(C)C(N)C(=O)NC(CCC(N)=O)C(O)=O ChemAxon formula C11H21N3O4 ChemAxon inchi InChI=1S/C11H21N3O4/c1-3-6(2)9(13)10(16)14-7(11(17)18)4-5-8(12)15/h6-7,9H,3-5,13H2,1-2H3,(H2,12,15)(H,14,16)(H,17,18) ChemAxon inchikey CNPNWGHRMBQHBZ-UHFFFAOYSA-N ChemAxon polar_surface_area 135.51 ChemAxon refractivity 64 ChemAxon polarizability 26.95 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 155790 Specdb::NmrOneD 155791 Specdb::NmrOneD 155792 Specdb::NmrOneD 155793 Specdb::NmrOneD 155794 Specdb::NmrOneD 155795 Specdb::NmrOneD 155796 Specdb::NmrOneD 155797 Specdb::NmrOneD 155798 Specdb::NmrOneD 155799 Specdb::NmrOneD 155800 Specdb::NmrOneD 155801 Specdb::NmrOneD 155802 Specdb::NmrOneD 155803 Specdb::NmrOneD 155804 Specdb::NmrOneD 155805 Specdb::NmrOneD 155806 Specdb::NmrOneD 155807 Specdb::NmrOneD 155808 Specdb::NmrOneD 155809 Specdb::MsMs 295555 Specdb::MsMs 295556 Specdb::MsMs 295557 Specdb::MsMs 336580 Specdb::MsMs 336581 Specdb::MsMs 336582 Specdb::MsMs 2240618 Specdb::MsMs 2702820 Specdb::MsMs 2702821 Specdb::MsMs 2702822 Specdb::MsMs 3002440 Specdb::MsMs 3002441 Specdb::MsMs 3002442 Specdb::CMs 13426 Specdb::CMs 40958 Specdb::CMs 137519 Specdb::CMs 145253 Liver Metabolomics analysis was performed using GC-MS/LC-MS in multiparous Holstein dairy cows Shahzad K, Lopreiato V, Liang Y, Trevisi E, Osorio JS, Xu C, Loor JJ: Hepatic metabolomics and transcriptomics to study susceptibility to ketosis in response to prepartal nutritional management. J Anim Sci Biotechnol. 2019 Dec 18;10:96. doi: 10.1186/s40104-019-0404-z. eCollection 2019. 31867104 16044755 FDB111934 22935676