1.0 2018-07-17 17:20:07 UTC 2020-04-22 15:51:37 UTC BMDB0062218 BMDB62218 N-Heptanoylglycine N-Heptanoylglycine 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-Heptanoylglycine is possibly soluble (in water) and a moderately basic compound (based on its pKa). (Heptanoylamino)acetic acid 2-(Heptanoylamino)acetic acid N-(1-Oxoheptyl)glycine N-(Carboxymethyl)heptanamide (Heptanoylamino)acetate 2-(Heptanoylamino)acetate C9H17NO3 187.2362 187.120843415 2-[(1-hydroxyheptylidene)amino]acetic acid [(1-hydroxyheptylidene)amino]acetic acid 23783-23-5 CCCCCCC(O)=NCC(O)=O InChI=1S/C9H17NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) RNFCYFVPNIXAHP-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 N-acylglycine fatty amide logp 1.64 ALOGPS logs -2.09 ALOGPS logp 1.87 ChemAxon pka_strongest_acidic 4.1 ChemAxon pka_strongest_basic 2.13 ChemAxon iupac 2-[(1-hydroxyheptylidene)amino]acetic acid ChemAxon average_mass 187.2362 ChemAxon mono_mass 187.120843415 ChemAxon smiles CCCCCCC(O)=NCC(O)=O ChemAxon formula C9H17NO3 ChemAxon inchi InChI=1S/C9H17NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13) ChemAxon inchikey RNFCYFVPNIXAHP-UHFFFAOYSA-N ChemAxon polar_surface_area 69.89 ChemAxon refractivity 49 ChemAxon polarizability 21.03 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 2830 Specdb::MsIr 2831 Specdb::MsIr 2832 Specdb::CMs 11123 Specdb::CMs 40030 Specdb::CMs 149041 Specdb::MsMs 290524 Specdb::MsMs 290525 Specdb::MsMs 290526 Specdb::MsMs 330220 Specdb::MsMs 330221 Specdb::MsMs 330222 Specdb::MsMs 2307474 Specdb::MsMs 2307475 Specdb::MsMs 2307476 Specdb::MsMs 2654579 Specdb::MsMs 2654580 Specdb::MsMs 2654581 Milk By UPLC-Q-TOF Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828 9107408 FDB029243 74433 10932172 Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828