1.0 2020-03-10 17:00:26 UTC 2020-04-22 18:55:45 UTC BMDB0096053 BMDB96053 Margaroylglycine Acylglycine c:17 2-[(1-Hydroxyheptadecylidene)amino]acetate C19H37NO3 327.502 327.277344055 2-heptadecanamidoacetic acid heptadecanamidoacetic acid CCCCCCCCCCCCCCCCC(=O)NCC(O)=O InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17-19(22)23/h2-17H2,1H3,(H,20,21)(H,22,23) AEKJBHKVBQSNGN-UHFFFAOYSA-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. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Aliphatic acyclic compound Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha-amino acid N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary carboxylic acid amide Aliphatic acyclic compounds logp 6.72 ALOGPS logs -5.89 ALOGPS logp 5.6 ChemAxon pka_strongest_acidic 4.05 ChemAxon pka_strongest_basic -1.7 ChemAxon iupac 2-heptadecanamidoacetic acid ChemAxon average_mass 327.502 ChemAxon mono_mass 327.277344055 ChemAxon smiles CCCCCCCCCCCCCCCCC(=O)NCC(O)=O ChemAxon formula C19H37NO3 ChemAxon inchi InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17-19(22)23/h2-17H2,1H3,(H,20,21)(H,22,23) ChemAxon inchikey AEKJBHKVBQSNGN-UHFFFAOYSA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 94.49 ChemAxon polarizability 42 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 25597 Specdb::CMs 40095 Specdb::CMs 158708 Specdb::MsMs 322726 Specdb::MsMs 322727 Specdb::MsMs 322728 Specdb::MsMs 370696 Specdb::MsMs 370697 Specdb::MsMs 370698 Specdb::MsMs 2284531 Specdb::MsMs 2284532 Specdb::MsMs 2284533 Specdb::MsMs 3081858 Specdb::MsMs 3081859 Specdb::MsMs 3081860 FDB029356 16409604 17937508 137268