1.0 2010-04-08 22:15:30 UTC 2018-05-29 01:49:52 UTC FDB021156 N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine Constituent of the pollen of Pinus mugo (dwarf mountain pine) N-(7-Isocucurbinoyl)isoleucine N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine C18H31NO4 325.443 325.225308485 2-(2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)-3-methylpentanoic acid 2-(2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)-3-methylpentanoic acid 162854-97-9 CC\C=C\CC1C(O)CCC1CC(=O)NC(C(C)CC)C(O)=O InChI=1S/C18H31NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-15,17,20H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6+ SJUZAQZEDDCWNC-VOTSOKGWSA-N belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Isoleucine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic homomonocyclic compounds Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Cyclopentanols Hydrocarbon derivatives Hydroxy fatty acids Methyl-branched fatty acids Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Alcohol Aliphatic homomonocyclic compound Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Cyclic alcohol Cyclopentanol Fatty acyl Hydrocarbon derivative Hydroxy fatty acid Isoleucine or derivatives Methyl-branched fatty acid Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary alcohol Secondary carboxylic acid amide logp 3.15 ALOGPS logs -3.30 ALOGPS solubility 1.62e-01 g/l ALOGPS logp 2.82 ChemAxon pka_strongest_acidic 4.15 ChemAxon pka_strongest_basic 0.59 ChemAxon iupac 2-(2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)-3-methylpentanoic acid ChemAxon average_mass 325.443 ChemAxon mono_mass 325.225308485 ChemAxon smiles CC\C=C\CC1C(O)CCC1CC(=O)NC(C(C)CC)C(O)=O ChemAxon formula C18H31NO4 ChemAxon inchi InChI=1S/C18H31NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-15,17,20H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6+ ChemAxon inchikey SJUZAQZEDDCWNC-VOTSOKGWSA-N ChemAxon polar_surface_area 86.63 ChemAxon refractivity 90.38 ChemAxon polarizability 36.69 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24547 Specdb::CMs 47203 Specdb::CMs 133749 Specdb::CMs 141483 Specdb::MsMs 320293 Specdb::MsMs 320294 Specdb::MsMs 320295 Specdb::MsMs 367633 Specdb::MsMs 367634 Specdb::MsMs 367635 Specdb::MsMs 2473292 Specdb::MsMs 2473293 Specdb::MsMs 2473294 Specdb::MsMs 2489115 Specdb::MsMs 2489116 Specdb::MsMs 2489117 HMDB41248 #<Reference:0x000055ce306222e0>