1.0 2016-09-30 22:34:47 UTC 2020-04-22 15:04:45 UTC BMDB0000678 BMDB00678 Isovalerylglycine 2-(3-Methylbutanoylamino)ethanoic acid Isopentanoylglycine N-Isopentanoylglycine N-Isovaleroylglycine 2-(3-Methylbutanoylamino)ethanoate 3-Methylbutyrylglycine N-Isovaleryl-glycine [(3-Methylbutanoyl)amino]acetate [(3-Methylbutanoyl)amino]acetic acid N-Isovalerylglycine Isovalerylglycine C7H13NO3 159.183 159.089543287 2-(3-methylbutanamido)acetic acid isovalerylglycine 16284-60-9 CC(C)CC(=O)NCC(O)=O InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11) ZRQXMKMBBMNNQC-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 Solid melting_point 87 - 90 °C logp 0.35 ALOGPS logs -1.39 ALOGPS logp 0.1 ChemAxon pka_strongest_acidic 4.17 ChemAxon pka_strongest_basic -1.7 ChemAxon iupac 2-(3-methylbutanamido)acetic acid ChemAxon average_mass 159.183 ChemAxon mono_mass 159.089543287 ChemAxon smiles CC(C)CC(=O)NCC(O)=O ChemAxon formula C7H13NO3 ChemAxon inchi InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11) ChemAxon inchikey ZRQXMKMBBMNNQC-UHFFFAOYSA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 39.22 ChemAxon polarizability 16.4 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 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 730 Specdb::MsIr 731 Specdb::MsIr 732 Specdb::NmrTwoD 1419 Specdb::CMs 25803 Specdb::CMs 37692 Specdb::CMs 159108 Specdb::CMs 1072399 Specdb::CMs 1072401 Specdb::CMs 1072403 Specdb::NmrOneD 1474 Specdb::NmrOneD 7362 Specdb::NmrOneD 7363 Specdb::NmrOneD 7364 Specdb::NmrOneD 7365 Specdb::NmrOneD 7366 Specdb::NmrOneD 7367 Specdb::NmrOneD 7368 Specdb::NmrOneD 7369 Specdb::NmrOneD 7370 Specdb::NmrOneD 7371 Specdb::NmrOneD 7372 Specdb::NmrOneD 7373 Specdb::NmrOneD 7374 Specdb::NmrOneD 7375 Specdb::NmrOneD 7376 Specdb::NmrOneD 7377 Specdb::NmrOneD 7378 Specdb::NmrOneD 7379 Specdb::NmrOneD 7380 Specdb::NmrOneD 7381 Specdb::MsMs 939 Specdb::MsMs 940 Specdb::MsMs 941 Specdb::MsMs 323200 Specdb::MsMs 323201 Specdb::MsMs 323202 Specdb::MsMs 371299 Specdb::MsMs 371300 Specdb::MsMs 371301 Specdb::MsMs 2238597 Specdb::MsMs 2239923 Specdb::MsMs 2241773 Specdb::MsMs 2243903 Specdb::MsMs 2244898 Specdb::MsMs 2245202 Specdb::MsMs 2246973 Specdb::MsMs 2247335 Specdb::MsMs 2248938 Specdb::MsMs 2249437 Specdb::MsMs 2251417 Specdb::MsMs 2465559 Specdb::MsMs 2465560 Specdb::MsMs 2465561 Specdb::MsMs 2496881 Specdb::MsMs 2496882 FDB022177 475516 70984 546304 5647 Bondi, S.; Eissler, F. Lipoproteins and the Fatty Degeneration of Cells. Biochemische Zeitschrift (1910), 23 499-513.