1.0 2020-03-10 17:01:31 UTC 2020-04-22 18:56:11 UTC BMDB0096120 BMDB96120 Coutaric acid Coutarate 4-[(2R)-2-(Aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoate C18H27N3O4 349.4247 349.200156367 4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoic acid 4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid CCC(CC)NC1=C(C=CC(=C1)C(O)=O)N1C(=O)CC[C@@]1(CN)CO InChI=1S/C18H27N3O4/c1-3-13(4-2)20-14-9-12(17(24)25)5-6-15(14)21-16(23)7-8-18(21,10-19)11-22/h5-6,9,13,20,22H,3-4,7-8,10-11,19H2,1-2H3,(H,24,25)/t18-/m1/s1 ZEZFFRWWHKSMEB-GOSISDBHSA-N belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acid esters 1-hydroxy-2-unsubstituted benzenoids Alpha hydroxy acids and derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cinnamic acid esters Coumaric acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Monosaccharides Organic oxides Secondary alcohols Styrenes Sugar acids and derivatives Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid Alcohol Alpha,beta-unsaturated carboxylic ester Alpha-hydroxy acid Aromatic homomonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Coumaric acid ester Coumaric acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxy acid Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organooxygen compound Phenol Secondary alcohol Styrene Sugar acid Tricarboxylic acid or derivatives Aromatic homomonocyclic compounds logp 0.05 ALOGPS logs -2.42 ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 4.94 ChemAxon pka_strongest_basic 8.68 ChemAxon iupac 4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoic acid ChemAxon average_mass 349.4247 ChemAxon mono_mass 349.200156367 ChemAxon smiles CCC(CC)NC1=C(C=CC(=C1)C(O)=O)N1C(=O)CC[C@@]1(CN)CO ChemAxon formula C18H27N3O4 ChemAxon inchi InChI=1S/C18H27N3O4/c1-3-13(4-2)20-14-9-12(17(24)25)5-6-15(14)21-16(23)7-8-18(21,10-19)11-22/h5-6,9,13,20,22H,3-4,7-8,10-11,19H2,1-2H3,(H,24,25)/t18-/m1/s1 ChemAxon inchikey ZEZFFRWWHKSMEB-GOSISDBHSA-N ChemAxon polar_surface_area 115.89 ChemAxon refractivity 96.4 ChemAxon polarizability 37.07 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 20311 Specdb::CMs 41205 Specdb::CMs 157075 Specdb::MsMs 178347 Specdb::MsMs 178348 Specdb::MsMs 178349 Specdb::MsMs 180663 Specdb::MsMs 180664 Specdb::MsMs 180665 Specdb::MsMs 2706317 Specdb::MsMs 2706318 Specdb::MsMs 2706319 Specdb::MsMs 2999395 Specdb::MsMs 2999396 Specdb::MsMs 2999397 Specdb::NmrOneD 15142 Specdb::NmrOneD 15143 Specdb::NmrOneD 15144 Specdb::NmrOneD 15145 Specdb::NmrOneD 15146 Specdb::NmrOneD 15147 Specdb::NmrOneD 15148 Specdb::NmrOneD 15149 Specdb::NmrOneD 15150 Specdb::NmrOneD 15151 Specdb::NmrOneD 15152 Specdb::NmrOneD 15153 Specdb::NmrOneD 15154 Specdb::NmrOneD 15155 Specdb::NmrOneD 15156 Specdb::NmrOneD 15157 Specdb::NmrOneD 15158 Specdb::NmrOneD 15159 Specdb::NmrOneD 15160 Specdb::NmrOneD 15161 57517924 26325199 Coutaric acid C00053055