1.0 2020-04-06 11:50:06 UTC 2020-04-06 23:43:22 UTC FDB111925 Histidyltryptophan C17H19N5O3 341.371 341.148789492 (2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-(1H-indol-3-yl)propanoic acid (2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-(1H-indol-3-yl)propanoic acid N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O InChI=1S/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)/t13-,15-/m0/s1 FBTYOQIYBULKEH-ZFWWWQNUSA-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. Dipeptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds 3-alkylindoles Alpha amino acid amides Amino acids Aralkylamines Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acid salts Carboxylic acids Fatty amides Heteroaromatic compounds Histidine and derivatives Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-L-alpha-amino acids Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Secondary carboxylic acid amides Substituted pyrroles 3-alkylindole Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteropolycyclic compound Azacycle Azole Benzenoid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid salt Fatty acyl Fatty amide Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative Indole Indole or derivatives Indolyl carboxylic acid derivative Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Pyrrole Secondary carboxylic acid amide Substituted pyrrole dipeptide logp -0.92 ALOGPS logs -3.14 ALOGPS solubility 2.47e-01 g/l ALOGPS logp -2 ChemAxon pka_strongest_acidic 3.62 ChemAxon pka_strongest_basic 7.84 ChemAxon iupac (2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-(1H-indol-3-yl)propanoic acid ChemAxon average_mass 341.371 ChemAxon mono_mass 341.148789492 ChemAxon smiles N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O ChemAxon formula C17H19N5O3 ChemAxon inchi InChI=1S/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)/t13-,15-/m0/s1 ChemAxon inchikey FBTYOQIYBULKEH-ZFWWWQNUSA-N ChemAxon polar_surface_area 136.89 ChemAxon refractivity 90.5 ChemAxon polarizability 34.6 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2455947 Specdb::MsMs 2455948 Specdb::MsMs 2455949 Specdb::MsMs 2478913 Specdb::MsMs 2478914 Specdb::MsMs 2478915 Specdb::CMs 175239 Specdb::NmrOneD 106098 Specdb::NmrOneD 106099 Specdb::NmrOneD 106100 Specdb::NmrOneD 106101 Specdb::NmrOneD 106102 Specdb::NmrOneD 106103 Specdb::NmrOneD 106104 Specdb::NmrOneD 106105 Specdb::NmrOneD 106106 Specdb::NmrOneD 106107 Specdb::NmrOneD 106108 Specdb::NmrOneD 106109 Specdb::NmrOneD 106110 Specdb::NmrOneD 106111 Specdb::NmrOneD 106112 Specdb::NmrOneD 106113 Specdb::NmrOneD 106114 Specdb::NmrOneD 106115 Specdb::NmrOneD 106116 Specdb::NmrOneD 106117 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823