1.0 2016-09-30 22:31:03 UTC 2020-05-11 20:00:38 UTC BMDB0000459 BMDB00459 3-Methylcrotonylglycine beta-Methylcrotonylglycine b-Methylcrotonylglycine Β-methylcrotonylglycine 3-Methylcrotonyl glycine 3-Methylcrotonyl-glycine 3-Methylcrotonylglycin N-(3-Methyl-1-oxo-2-butenyl)-glycine 3-Methylcrotonylglycine C7H11NO3 157.1671 157.073893223 2-(3-methylbut-2-enamido)acetic acid (3-methylbut-2-enamido)acetic acid 33008-07-0 CC(C)=CC(=O)NCC(O)=O InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11) PFWQSHXPNKRLIV-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 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 logp 0.02 ALOGPS logs -1.31 ALOGPS logp 0.058 ChemAxon pka_strongest_acidic 4.09 ChemAxon pka_strongest_basic -0.54 ChemAxon iupac 2-(3-methylbut-2-enamido)acetic acid ChemAxon average_mass 157.1671 ChemAxon mono_mass 157.073893223 ChemAxon smiles CC(C)=CC(=O)NCC(O)=O ChemAxon formula C7H11NO3 ChemAxon inchi InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11) ChemAxon inchikey PFWQSHXPNKRLIV-UHFFFAOYSA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 40.05 ChemAxon polarizability 15.79 ChemAxon rotatable_bond_count 3 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 537 Specdb::MsIr 538 Specdb::MsIr 539 Specdb::NmrTwoD 1323 Specdb::MsMs 668 Specdb::MsMs 669 Specdb::MsMs 670 Specdb::MsMs 316378 Specdb::MsMs 316379 Specdb::MsMs 316380 Specdb::MsMs 362617 Specdb::MsMs 362618 Specdb::MsMs 362619 Specdb::MsMs 2246604 Specdb::MsMs 2247664 Specdb::MsMs 2820507 Specdb::MsMs 2820508 Specdb::MsMs 2820509 Specdb::MsMs 2858118 Specdb::MsMs 2858119 Specdb::MsMs 2858120 Specdb::CMs 22685 Specdb::CMs 37549 Specdb::CMs 154003 Specdb::CMs 1063016 Specdb::CMs 1063018 Specdb::CMs 1063020 Specdb::NmrOneD 1379 Specdb::NmrOneD 144030 Specdb::NmrOneD 144031 Specdb::NmrOneD 144032 Specdb::NmrOneD 144033 Specdb::NmrOneD 144034 Specdb::NmrOneD 144035 Specdb::NmrOneD 144036 Specdb::NmrOneD 144037 Specdb::NmrOneD 144038 Specdb::NmrOneD 144039 Specdb::NmrOneD 144040 Specdb::NmrOneD 144041 Specdb::NmrOneD 144042 Specdb::NmrOneD 144043 Specdb::NmrOneD 144044 Specdb::NmrOneD 144045 Specdb::NmrOneD 144046 Specdb::NmrOneD 144047 Specdb::NmrOneD 144048 Specdb::NmrOneD 144049 Fibroblasts Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB022057 148224 68499 169485 5447 Carter, S. M. Bonham; Watson, D. G.; Midgley, J. M.; Logan, R. W. Synthesis and characterization of acyl glycines. Their measurement in single blood spots by gas chromatography-mass spectrometry to diagnose inborn errors of metabolism. Journal of Chromatography, B: Biomedical Applications (1996), 677(1), 29-35.