1.0 2020-04-06 11:40:55 UTC 2020-04-06 23:43:21 UTC FDB111872 Glutamyltryptophan C16H19N3O5 333.344 333.132470724 (4S)-4-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid (4S)-4-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1 LLEUXCDZPQOJMY-AAEUAGOBSA-N belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds 3-alkylindoles Amino acids Amino fatty acids Azacyclic compounds Benzenoids Carbonyl compounds Carboximidic acids Carboxylic acids Dicarboxylic acids and derivatives Gamma amino acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Monoalkylamines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Substituted pyrroles 3-alkylindole Alpha peptide Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Amino fatty acid Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Dicarboxylic acid or derivatives Fatty acyl Gamma amino acid or derivatives Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Pyrrole Substituted pyrrole dipeptide logp -1.49 ALOGPS logs -2.96 ALOGPS solubility 3.69e-01 g/l ALOGPS logp -2.2 ChemAxon pka_strongest_acidic 3.44 ChemAxon pka_strongest_basic 8.45 ChemAxon iupac (4S)-4-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid ChemAxon average_mass 333.344 ChemAxon mono_mass 333.132470724 ChemAxon smiles N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O ChemAxon formula C16H19N3O5 ChemAxon inchi InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1 ChemAxon inchikey LLEUXCDZPQOJMY-AAEUAGOBSA-N ChemAxon polar_surface_area 145.51 ChemAxon refractivity 84.29 ChemAxon polarizability 33.6 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 105558 Specdb::NmrOneD 105559 Specdb::NmrOneD 105560 Specdb::NmrOneD 105561 Specdb::NmrOneD 105562 Specdb::NmrOneD 105563 Specdb::NmrOneD 105564 Specdb::NmrOneD 105565 Specdb::NmrOneD 105566 Specdb::NmrOneD 105567 Specdb::NmrOneD 105568 Specdb::NmrOneD 105569 Specdb::NmrOneD 105570 Specdb::NmrOneD 105571 Specdb::NmrOneD 105572 Specdb::NmrOneD 105573 Specdb::NmrOneD 105574 Specdb::NmrOneD 105575 Specdb::NmrOneD 105576 Specdb::NmrOneD 105577 Specdb::CMs 32723 Specdb::CMs 50288 Specdb::CMs 147277 Specdb::MsMs 420421 Specdb::MsMs 420422 Specdb::MsMs 420423 Specdb::MsMs 455101 Specdb::MsMs 455102 Specdb::MsMs 455103 Specdb::MsMs 3223564 Specdb::MsMs 3223565 Specdb::MsMs 3223566 Specdb::MsMs 3223567 Specdb::MsMs 3223568 Specdb::MsMs 3223569 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