1.0 2010-04-08 22:04:57 UTC 2019-11-26 02:56:27 UTC FDB001406 alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan Alpha-n-carboethoxyacetyl-4-chloro-d-tryptophan is a member of the class of 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. Alpha-n-carboethoxyacetyl-4-chloro-d-tryptophan is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Alpha-n-carboethoxyacetyl-4-chloro-d-tryptophan can be found in common pea, which makes alpha-n-carboethoxyacetyl-4-chloro-d-tryptophan a potential biomarker for the consumption of this food product. alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan alpha-N-Carboethoxyacetyl-D-4-chlorotryptophan C16H17ClN2O5 352.77 352.082599371 (2R)-3-(4-chloro-1H-indol-3-yl)-2-(3-ethoxy-3-oxopropanamido)propanoic acid (2R)-3-(4-chloro-1H-indol-3-yl)-2-(3-ethoxy-3-oxopropanamido)propanoic acid 27564-24-5 CCOC(=O)CC(=O)N[C@H](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)/t12-/m1/s1 DWVLUSJVGYOTDB-GFCCVEGCSA-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 1,3-dicarbonyl compounds 3-alkylindoles Aryl chlorides Azacyclic compounds Benzenoids Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Substituted pyrroles 1,3-dicarbonyl compound 3-alkylindole Aromatic heteropolycyclic compound Aryl chloride Aryl halide Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid ester Dicarboxylic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Secondary carboxylic acid amide Substituted pyrrole logp 2.29 ALOGPS logs -3.74 ALOGPS solubility 6.41e-02 g/l ALOGPS logp 1.99 ChemAxon pka_strongest_acidic 3.84 ChemAxon pka_strongest_basic -5.7 ChemAxon iupac (2R)-3-(4-chloro-1H-indol-3-yl)-2-(3-ethoxy-3-oxopropanamido)propanoic acid ChemAxon average_mass 352.77 ChemAxon mono_mass 352.082599371 ChemAxon smiles CCOC(=O)CC(=O)N[C@H](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)/t12-/m1/s1 ChemAxon inchikey DWVLUSJVGYOTDB-GFCCVEGCSA-N ChemAxon polar_surface_area 108.49 ChemAxon refractivity 86.31 ChemAxon polarizability 33.06 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 108093 Specdb::MsMs 108094 Specdb::MsMs 108095 Specdb::MsMs 175230 Specdb::MsMs 175231 Specdb::MsMs 175232 Specdb::MsMs 3597235 Specdb::MsMs 3597236 Specdb::MsMs 3597237 Specdb::MsMs 3597238 Specdb::MsMs 3597239 Specdb::MsMs 3597240 Common pea Type 1 specific Pisum sativum 3888