1.0 2020-04-06 12:18:31 UTC 2020-04-06 23:43:23 UTC FDB112089 Tryptophylhydroxyproline C16H19N3O4 317.345 317.137556104 (2S,4R)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (2S,4R)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N1C[C@H](O)C[C@H]1C(O)=O InChI=1S/C16H19N3O4/c17-12(5-9-7-18-13-4-2-1-3-11(9)13)15(21)19-8-10(20)6-14(19)16(22)23/h1-4,7,10,12,14,18,20H,5-6,8,17H2,(H,22,23)/t10-,12+,14+/m1/s1 XMEUQXQNFRSXLF-OSMZGAPFSA-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 acids Heteroaromatic compounds Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-L-alpha-amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Proline and derivatives Pyrrolidine carboxylic acids Secondary alcohols Substituted pyrroles Tertiary carboxylic acid amides Tryptamines and derivatives 3-alkylindole Alcohol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-l-alpha-amino acid N-acylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Proline or derivatives Pyrrole Pyrrolidine Pyrrolidine carboxylic acid Pyrrolidine carboxylic acid or derivatives Secondary alcohol Substituted pyrrole Tertiary carboxylic acid amide Triptan logp -1.28 ALOGPS logs -1.78 ALOGPS solubility 5.22e+00 g/l ALOGPS logp -2.5 ChemAxon pka_strongest_acidic 3.6 ChemAxon pka_strongest_basic 7.95 ChemAxon iupac (2S,4R)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid ChemAxon average_mass 317.345 ChemAxon mono_mass 317.137556104 ChemAxon smiles N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N1C[C@H](O)C[C@H]1C(O)=O ChemAxon formula C16H19N3O4 ChemAxon inchi InChI=1S/C16H19N3O4/c17-12(5-9-7-18-13-4-2-1-3-11(9)13)15(21)19-8-10(20)6-14(19)16(22)23/h1-4,7,10,12,14,18,20H,5-6,8,17H2,(H,22,23)/t10-,12+,14+/m1/s1 ChemAxon inchikey XMEUQXQNFRSXLF-OSMZGAPFSA-N ChemAxon polar_surface_area 119.65 ChemAxon refractivity 82.51 ChemAxon polarizability 31.88 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 134131 Specdb::CMs 141865 Specdb::MsMs 2830921 Specdb::MsMs 2830922 Specdb::MsMs 2830923 Specdb::MsMs 2848619 Specdb::MsMs 2848620 Specdb::MsMs 2848621 Specdb::NmrOneD 107718 Specdb::NmrOneD 107719 Specdb::NmrOneD 107720 Specdb::NmrOneD 107721 Specdb::NmrOneD 107722 Specdb::NmrOneD 107723 Specdb::NmrOneD 107724 Specdb::NmrOneD 107725 Specdb::NmrOneD 107726 Specdb::NmrOneD 107727 Specdb::NmrOneD 107728 Specdb::NmrOneD 107729 Specdb::NmrOneD 107730 Specdb::NmrOneD 107731 Specdb::NmrOneD 107732 Specdb::NmrOneD 107733 Specdb::NmrOneD 107734 Specdb::NmrOneD 107735 Specdb::NmrOneD 107736 Specdb::NmrOneD 107737 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