1.0 2020-03-03 19:31:44 UTC 2020-04-22 15:56:07 UTC BMDB0063946 BMDB63946 Isoleucyl-Histidine I-H dipeptide IH dipeptide Ile-his Isoleucine histidine dipeptide Isoleucine-histidine dipeptide Isoleucylhistidine L-Isoleucyl-L-histidine 2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-(1H-imidazol-5-yl)propanoate C12H20N4O3 268.3122 268.153540526 2-(2-amino-3-methylpentanamido)-3-(1H-imidazol-5-yl)propanoic acid 2-(2-amino-3-methylpentanamido)-3-(3H-imidazol-4-yl)propanoic acid CCC(C)C(N)C(=O)NC(CC1=CN=CN1)C(O)=O InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19) QNBYCZTZNOVDMI-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 Heteroaromatic compounds Histidine and derivatives Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives Isoleucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Aromatic heteromonocyclic compound Azacycle Azole Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid 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 Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Aromatic heteromonocyclic compounds logp -1.94 ALOGPS logs -1.90 ALOGPS logp -2.8 ChemAxon pka_strongest_acidic 3.6 ChemAxon pka_strongest_basic 8.51 ChemAxon iupac 2-(2-amino-3-methylpentanamido)-3-(1H-imidazol-5-yl)propanoic acid ChemAxon average_mass 268.3122 ChemAxon mono_mass 268.153540526 ChemAxon smiles CCC(C)C(N)C(=O)NC(CC1=CN=CN1)C(O)=O ChemAxon formula C12H20N4O3 ChemAxon inchi InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19) ChemAxon inchikey QNBYCZTZNOVDMI-UHFFFAOYSA-N ChemAxon polar_surface_area 121.1 ChemAxon refractivity 68.95 ChemAxon polarizability 27.94 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 1 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 25587 Specdb::CMs 40961 Specdb::CMs 173804 Specdb::MsMs 322696 Specdb::MsMs 322697 Specdb::MsMs 322698 Specdb::MsMs 370660 Specdb::MsMs 370661 Specdb::MsMs 370662 Specdb::MsMs 2392549 Specdb::MsMs 2392550 Specdb::MsMs 2392551 Specdb::MsMs 2570021 Specdb::MsMs 2570022 Specdb::MsMs 2570023 Specdb::NmrOneD 106158 Specdb::NmrOneD 106159 Specdb::NmrOneD 106160 Specdb::NmrOneD 106161 Specdb::NmrOneD 106162 Specdb::NmrOneD 106163 Specdb::NmrOneD 106164 Specdb::NmrOneD 106165 Specdb::NmrOneD 106166 Specdb::NmrOneD 106167 Specdb::NmrOneD 106168 Specdb::NmrOneD 106169 Specdb::NmrOneD 106170 Specdb::NmrOneD 106171 Specdb::NmrOneD 106172 Specdb::NmrOneD 106173 Specdb::NmrOneD 106174 Specdb::NmrOneD 106175 Specdb::NmrOneD 106176 Specdb::NmrOneD 106177 16568325 FDB111938 18218219