1.0 2016-09-30 23:19:45 UTC 2020-05-11 20:41:23 UTC BMDB0006029 BMDB06029 N-Acetylglutamine N~2~-acetyl-L-glutamine N-Acetyl-L-glutamine Aceglutamide Acetylglutamine NAcGln L-N2-Acetyl-glutamine L-N2-Acetylglutamine N2-Acetyl-L-glutamine N2-Acetylglutamine alpha-N-Acetyl-L-glutamine Α-N-acetyl-L-glutamine (2S)-2-Acetamido-5-amino-5-oxopentanoic acid (2S)-4-Carbamoyl-2-acetamidobutanoic acid N-Acetylglutamine C7H12N2O4 188.1812 188.079706882 (2S)-4-carbamoyl-2-acetamidobutanoic acid N-acetyl-L-glutamine 35305-74-9 CC(=O)N[C@@H](CCC(N)=O)C(O)=O InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 KSMRODHGGIIXDV-YFKPBYRVSA-N belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamine and derivatives Acetamides Carbonyl compounds Carboxylic acids Fatty acids and conjugates Fatty amides Hydrocarbon derivatives Monocarboxylic acids and derivatives N-acyl-L-glutamines Organic oxides Organonitrogen compounds Organopnictogen compounds Primary carboxylic acid amides Secondary carboxylic acid amides Acetamide Aliphatic acyclic compound Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Glutamine or derivatives Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-l-alpha-amino acid N-acyl-l-glutamine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary carboxylic acid amide Secondary carboxylic acid amide Aliphatic acyclic compounds N(2)-acetylglutamine N(2)-acyl-L-glutamine N-acetyl-L-amino acid Solid melting_point 197 °C logp -2.17 ALOGPS logs -0.93 ALOGPS logp -1.9 ChemAxon pka_strongest_acidic 3.76 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (2S)-4-carbamoyl-2-acetamidobutanoic acid ChemAxon average_mass 188.1812 ChemAxon mono_mass 188.079706882 ChemAxon smiles CC(=O)N[C@@H](CCC(N)=O)C(O)=O ChemAxon formula C7H12N2O4 ChemAxon inchi InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 ChemAxon inchikey KSMRODHGGIIXDV-YFKPBYRVSA-N ChemAxon polar_surface_area 109.49 ChemAxon refractivity 42.55 ChemAxon polarizability 17.81 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 3 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::CMs 1548 Specdb::CMs 1626 Specdb::CMs 1660 Specdb::CMs 6062 Specdb::CMs 30088 Specdb::CMs 30638 Specdb::CMs 168970 Specdb::MsIr 2344 Specdb::MsIr 2345 Specdb::MsIr 2346 Specdb::MsMs 245082 Specdb::MsMs 245083 Specdb::MsMs 245084 Specdb::MsMs 265029 Specdb::MsMs 265030 Specdb::MsMs 265031 Specdb::MsMs 2252911 Specdb::MsMs 2253545 Specdb::MsMs 2256953 Specdb::MsMs 2257625 Specdb::MsMs 2258924 Specdb::MsMs 2259658 Specdb::MsMs 2404052 Specdb::MsMs 2404053 Specdb::MsMs 2404054 Specdb::MsMs 2534574 Specdb::MsMs 2534575 Specdb::MsMs 2534576 Specdb::NmrOneD 5215 Specdb::NmrOneD 5216 Specdb::NmrOneD 61492 Specdb::NmrOneD 61493 Specdb::NmrOneD 61494 Specdb::NmrOneD 61495 Specdb::NmrOneD 61496 Specdb::NmrOneD 61497 Specdb::NmrOneD 61498 Specdb::NmrOneD 61499 Specdb::NmrOneD 61500 Specdb::NmrOneD 61501 Specdb::NmrOneD 61502 Specdb::NmrOneD 61503 Specdb::NmrOneD 61504 Specdb::NmrOneD 61505 Specdb::NmrOneD 61506 Specdb::NmrOneD 61507 Specdb::NmrOneD 61508 Specdb::NmrOneD 61509 Specdb::NmrOneD 61510 Specdb::NmrOneD 61511 Placenta 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 FDB023808 158492 DB04167 182230 21553 Aceglutamide