1.0 2010-04-08 22:05:18 UTC 2020-02-24 19:10:28 UTC FDB002255 N-(Carbethoxyacetyl)-4-chloro-L-tryptophan Isolated from Pisum sativum (pea). N-(Carbethoxyacetyl)-4-chloro-L-tryptophan is found in pulses and common pea. N-(Carbethoxyacetyl)-4-chloro-L-tryptophan C16H17ClN2O5 352.77 352.082599371 3-(4-chloro-1H-indol-3-yl)-2-[(Z)-(3-ethoxy-1-hydroxy-3-oxopropylidene)amino]propanoic acid 3-(4-chloro-1H-indol-3-yl)-2-[(Z)-(3-ethoxy-1-hydroxy-3-oxopropylidene)amino]propanoic acid CCOC(=O)C\C(O)=N\C(CC1=CNC2=CC=CC(Cl)=C12)C(O)=O InChI=1S/C16H17ClN2O5/c1-2-24-14(21)7-13(20)19-12(16(22)23)6-9-8-18-11-5-3-4-10(17)15(9)11/h3-5,8,12,18H,2,6-7H2,1H3,(H,19,20)(H,22,23) DWVLUSJVGYOTDB-UHFFFAOYSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds 3-alkylindoles Aryl chlorides Azacyclic compounds Benzenoids Carbonyl compounds Carboximidic acids Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Substituted pyrroles 3-alkylindole Aromatic heteropolycyclic compound Aryl chloride Aryl halide Azacycle Benzenoid Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Carboxylic acid ester Dicarboxylic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives N-acyl-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Pyrrole Substituted pyrrole logp 1.90 ALOGPS logs -3.89 ALOGPS solubility 4.57e-02 g/l ALOGPS logp 2.81 ChemAxon pka_strongest_acidic 3.89 ChemAxon pka_strongest_basic 0.52 ChemAxon iupac 3-(4-chloro-1H-indol-3-yl)-2-[(Z)-(3-ethoxy-1-hydroxy-3-oxopropylidene)amino]propanoic acid ChemAxon average_mass 352.77 ChemAxon mono_mass 352.082599371 ChemAxon smiles CCOC(=O)C\C(O)=N\C(CC1=CNC2=CC=CC(Cl)=C12)C(O)=O ChemAxon formula C16H17ClN2O5 ChemAxon inchi InChI=1S/C16H17ClN2O5/c1-2-24-14(21)7-13(20)19-12(16(22)23)6-9-8-18-11-5-3-4-10(17)15(9)11/h3-5,8,12,18H,2,6-7H2,1H3,(H,19,20)(H,22,23) ChemAxon inchikey DWVLUSJVGYOTDB-UHFFFAOYSA-N ChemAxon polar_surface_area 111.98 ChemAxon refractivity 86.83 ChemAxon polarizability 33.82 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20296 Specdb::CMs 41906 Specdb::CMs 147548 Specdb::MsMs 55815 Specdb::MsMs 55816 Specdb::MsMs 55817 Specdb::MsMs 111048 Specdb::MsMs 111049 Specdb::MsMs 111050 Specdb::MsMs 2771111 Specdb::MsMs 2771112 Specdb::MsMs 2771113 Specdb::MsMs 2907888 Specdb::MsMs 2907889 Specdb::MsMs 2907890 HMDB30399 #<Reference:0x000055ce30923278> Common pea Type 1 specific Pisum sativum 3888 Pulses Unknown generic