1.0 2010-04-08 22:15:36 UTC 2019-11-26 03:20:10 UTC FDB021295 Na-p-Hydroxycoumaroyltryptophan Constituent of green coffee beans (Coffea canephora variety robusta) (Rubiaceae). Na-p-Hydroxycoumaroyltryptophan is found in coffee and coffee products. Na-p-Hydroxycoumaroyltryptophan C20H18N2O4 350.3679 350.126657074 2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]-3-(1H-indol-3-yl)propanoic acid 2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]-3-(1H-indol-3-yl)propanoic acid OC(=O)C(CC1=CNC2=C1C=CC=C2)NC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C20H18N2O4/c23-15-8-5-13(6-9-15)7-10-19(24)22-18(20(25)26)11-14-12-21-17-4-2-1-3-16(14)17/h1-10,12,18,21,23H,11H2,(H,22,24)(H,25,26)/b10-7+ IDUPBPKKEQWWCP-JXMROGBWSA-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-hydroxy-2-unsubstituted benzenoids 3-alkylindoles Azacyclic compounds Carbonyl compounds Carboxylic acids Cinnamic acid amides Coumaric acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Indolyl carboxylic acids and derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Styrenes Substituted pyrroles 1-hydroxy-2-unsubstituted benzenoid 3-alkylindole Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Cinnamic acid amide Cinnamic acid or derivatives Coumaric acid or derivatives Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Indole Indole or derivatives Indolyl carboxylic acid derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Pyrrole Secondary carboxylic acid amide Styrene Substituted pyrrole logp 3.20 ALOGPS logs -4.81 ALOGPS solubility 5.42e-03 g/l ALOGPS melting_point Mp 208° dec. logp 3.05 ChemAxon pka_strongest_acidic 3.96 ChemAxon pka_strongest_basic 0.7 ChemAxon iupac 2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]-3-(1H-indol-3-yl)propanoic acid ChemAxon average_mass 350.3679 ChemAxon mono_mass 350.126657074 ChemAxon smiles OC(=O)C(CC1=CNC2=C1C=CC=C2)NC(=O)\C=C\C1=CC=C(O)C=C1 ChemAxon formula C20H18N2O4 ChemAxon inchi InChI=1S/C20H18N2O4/c23-15-8-5-13(6-9-15)7-10-19(24)22-18(20(25)26)11-14-12-21-17-4-2-1-3-16(14)17/h1-10,12,18,21,23H,11H2,(H,22,24)(H,25,26)/b10-7+ ChemAxon inchikey IDUPBPKKEQWWCP-JXMROGBWSA-N ChemAxon polar_surface_area 102.42 ChemAxon refractivity 98.04 ChemAxon polarizability 36.75 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22915 Specdb::CMs 47280 Specdb::CMs 153384 Specdb::MsMs 316879 Specdb::MsMs 316880 Specdb::MsMs 316881 Specdb::MsMs 363241 Specdb::MsMs 363242 Specdb::MsMs 363243 Specdb::MsMs 2426245 Specdb::MsMs 2426246 Specdb::MsMs 2426247 Specdb::MsMs 2509546 Specdb::MsMs 2509547 Specdb::MsMs 2509548 HMDB41370 #<Reference:0x000055ce31c76d70> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390