1.0 2016-09-30 22:39:05 UTC 2020-04-22 15:06:06 UTC BMDB0000953 BMDB00953 Suberylglycine Suberylglycin 7-[(Carboxymethyl)-C-hydroxycarbonimidoyl]heptanoate Suberylglycine C10H17NO5 231.2457 231.110672659 7-[(carboxymethyl)carbamoyl]heptanoic acid 7-(carboxymethylcarbamoyl)heptanoic acid 60317-54-6 OC(=O)CCCCCCC(=O)NCC(O)=O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) HXATVKDSYDWTCX-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 Amino fatty acids Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Medium-chain fatty acids N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Aliphatic acyclic compound Amino fatty acid Carbonyl group Carboxamide group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Medium-chain fatty acid 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 Solid logp 0.32 ALOGPS logs -2.06 ALOGPS logp 0.27 ChemAxon pka_strongest_acidic 3.91 ChemAxon pka_strongest_basic -1.7 ChemAxon iupac 7-[(carboxymethyl)carbamoyl]heptanoic acid ChemAxon average_mass 231.2457 ChemAxon mono_mass 231.110672659 ChemAxon smiles OC(=O)CCCCCCC(=O)NCC(O)=O ChemAxon formula C10H17NO5 ChemAxon inchi InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) ChemAxon inchikey HXATVKDSYDWTCX-UHFFFAOYSA-N ChemAxon polar_surface_area 103.7 ChemAxon refractivity 54.74 ChemAxon polarizability 23.96 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 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::NmrOneD 1618 Specdb::NmrTwoD 1559 Specdb::CMs 22420 Specdb::CMs 37861 Specdb::CMs 161740 Specdb::CMs 1082455 Specdb::CMs 1082456 Specdb::CMs 1082457 Specdb::CMs 1082458 Specdb::CMs 1082459 Specdb::CMs 1082460 Specdb::CMs 1082461 Specdb::CMs 1082462 Specdb::CMs 1082463 Specdb::CMs 1082464 Specdb::CMs 1082465 Specdb::MsMs 1345 Specdb::MsMs 1346 Specdb::MsMs 1347 Specdb::MsMs 315835 Specdb::MsMs 315836 Specdb::MsMs 315837 Specdb::MsMs 361927 Specdb::MsMs 361928 Specdb::MsMs 361929 Specdb::MsMs 2229602 Specdb::MsMs 2229858 Specdb::MsMs 2238942 Specdb::MsMs 2244810 Specdb::MsMs 2245290 Specdb::MsMs 2246947 Specdb::MsMs 2247359 Specdb::MsMs 2249058 Specdb::MsMs 2249314 Specdb::MsMs 2775101 Specdb::MsMs 2775102 Specdb::MsMs 2775103 Specdb::MsMs 2906661 Specdb::MsMs 2906662 Specdb::MsMs 2906663 FDB022336 4956295 6453952 5899 Gregersen, Niels; Gron, Ida; Rasmussen, Karsten; Kolvraa, Steen. Gas chromatographic mass spectrometric identification of N-dicarboxylmonoglycines. Biomedical Mass Spectrometry (1978), 5(1), 80-3.