1.0 2020-03-03 19:32:54 UTC 2020-04-22 15:56:14 UTC BMDB0063966 BMDB63966 Leucyl-Histidine L-H Dipeptide L-Leucyl-L-histidine Leu-his Leucine histidine dipeptide Leucine-histidine dipeptide Leucylhistidine lH Dipeptide 2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-(1H-imidazol-5-yl)propanoate C12H20N4O3 268.3122 268.153540526 2-(2-amino-4-methylpentanamido)-3-(1H-imidazol-5-yl)propanoic acid 2-(2-amino-4-methylpentanamido)-3-(3H-imidazol-4-yl)propanoic acid CC(C)CC(N)C(=O)NC(CC1=CN=CN1)C(O)=O InChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(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) XWOBNBRUDDUEEY-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 Leucine 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 Leucine 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 -1.92 ALOGPS logs -1.94 ALOGPS logp -2.8 ChemAxon pka_strongest_acidic 3.6 ChemAxon pka_strongest_basic 8.44 ChemAxon iupac 2-(2-amino-4-methylpentanamido)-3-(1H-imidazol-5-yl)propanoic acid ChemAxon average_mass 268.3122 ChemAxon mono_mass 268.153540526 ChemAxon smiles CC(C)CC(N)C(=O)NC(CC1=CN=CN1)C(O)=O ChemAxon formula C12H20N4O3 ChemAxon inchi InChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(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 XWOBNBRUDDUEEY-UHFFFAOYSA-N ChemAxon polar_surface_area 121.1 ChemAxon refractivity 69.03 ChemAxon polarizability 28.18 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::MsMs 293353 Specdb::MsMs 293354 Specdb::MsMs 293355 Specdb::MsMs 333814 Specdb::MsMs 333815 Specdb::MsMs 333816 Specdb::MsMs 2267478 Specdb::MsMs 2267479 Specdb::MsMs 2267480 Specdb::MsMs 3071721 Specdb::MsMs 3071722 Specdb::MsMs 3071723 Specdb::CMs 12427 Specdb::CMs 40981 Specdb::CMs 174630 Specdb::NmrOneD 156030 Specdb::NmrOneD 156031 Specdb::NmrOneD 156032 Specdb::NmrOneD 156033 Specdb::NmrOneD 156034 Specdb::NmrOneD 156035 Specdb::NmrOneD 156036 Specdb::NmrOneD 156037 Specdb::NmrOneD 156038 Specdb::NmrOneD 156039 Specdb::NmrOneD 156040 Specdb::NmrOneD 156041 Specdb::NmrOneD 156042 Specdb::NmrOneD 156043 Specdb::NmrOneD 156044 Specdb::NmrOneD 156045 Specdb::NmrOneD 156046 Specdb::NmrOneD 156047 Specdb::NmrOneD 156048 Specdb::NmrOneD 156049 FDB111958 302831 341684