1.0 2010-04-08 22:04:57 UTC 2019-11-26 02:56:27 UTC FDB001405 alpha-N-Carbomethoxyacetyl-4-chloro-D-tryptophan Alpha-n-carbomethoxyacetyl-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-carbomethoxyacetyl-4-chloro-d-tryptophan is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Alpha-n-carbomethoxyacetyl-4-chloro-d-tryptophan can be found in common pea, which makes alpha-n-carbomethoxyacetyl-4-chloro-d-tryptophan a potential biomarker for the consumption of this food product. alpha-N-Carbomethoxyacetyl-4-chloro-D-tryptophan C15H15ClN2O5 338.743 338.066949307 (2R)-3-(4-chloro-1H-indol-3-yl)-2-(3-methoxy-3-oxopropanamido)propanoic acid (2R)-3-(4-chloro-1H-indol-3-yl)-2-(3-methoxy-3-oxopropanamido)propanoic acid 27542-40-1 COC(=O)CC(=O)N[C@H](CC1=CNC2=CC=CC(Cl)=C12)C(O)=O InChI=1S/C15H15ClN2O5/c1-23-13(20)6-12(19)18-11(15(21)22)5-8-7-17-10-4-2-3-9(16)14(8)10/h2-4,7,11,17H,5-6H2,1H3,(H,18,19)(H,21,22)/t11-/m1/s1 ITVFBZXHWIFZDX-LLVKDONJSA-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 acids Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Methyl esters 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 Methyl ester 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 1.87 ALOGPS logs -3.78 ALOGPS solubility 5.67e-02 g/l ALOGPS logp 1.64 ChemAxon pka_strongest_acidic 3.77 ChemAxon pka_strongest_basic -5.7 ChemAxon iupac (2R)-3-(4-chloro-1H-indol-3-yl)-2-(3-methoxy-3-oxopropanamido)propanoic acid ChemAxon average_mass 338.743 ChemAxon mono_mass 338.066949307 ChemAxon smiles COC(=O)CC(=O)N[C@H](CC1=CNC2=CC=CC(Cl)=C12)C(O)=O ChemAxon formula C15H15ClN2O5 ChemAxon inchi InChI=1S/C15H15ClN2O5/c1-23-13(20)6-12(19)18-11(15(21)22)5-8-7-17-10-4-2-3-9(16)14(8)10/h2-4,7,11,17H,5-6H2,1H3,(H,18,19)(H,21,22)/t11-/m1/s1 ChemAxon inchikey ITVFBZXHWIFZDX-LLVKDONJSA-N ChemAxon polar_surface_area 108.49 ChemAxon refractivity 81.56 ChemAxon polarizability 31.63 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 82431 Specdb::MsMs 82432 Specdb::MsMs 82433 Specdb::MsMs 143787 Specdb::MsMs 143788 Specdb::MsMs 143789 Specdb::MsMs 3597229 Specdb::MsMs 3597230 Specdb::MsMs 3597231 Specdb::MsMs 3597232 Specdb::MsMs 3597233 Specdb::MsMs 3597234 Common pea Type 1 specific Pisum sativum 3888