1.0 2016-09-30 22:37:36 UTC 2020-04-21 18:20:43 UTC BMDB0000856 BMDB00856 N-a-Acetylcitrulline 2-(Acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid 2-(Acetylamino)-5-[(aminocarbonyl)amino]pentanoate (2S)-2-(acetylamino)-5-[(Aminocarbonyl)amino]pentanoate (2S)-2-(acetylamino)-5-[(Aminocarbonyl)amino]pentanoic acid (2S)-2-acetamido-5-(carbamoylamino)Pentanoate (2S)-2-acetamido-5-(carbamoylamino)Pentanoic acid (S)-2-acetamido-5-Ureidopentanoate (S)-2-acetamido-5-Ureidopentanoic acid a-N-Acetylcitrulline alpha-N-Acetylcitrulline N-Acetyl citrulline N-Acetyl-L-citrulline N-alpha-Acetylcitrulline N2-Acetyl-N5-carbamoyl-L-ornithine Na-acetyl-L-citrulline OLN N-a-Acetylcitrulline N-Α-acetylcitrulline C8H15N3O4 217.2224 217.106255983 5-(carbamoylamino)-2-acetamidopentanoic acid N-acetylcitrulline CC(=O)NC(CCCNC(N)=O)C(O)=O InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15) WMQMIOYQXNRROC-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 Acetamides Carbonyl compounds Carboxylic acids Fatty acids and conjugates Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Ureas Acetamide Aliphatic acyclic compound Carbonic acid derivative Carbonyl group Carboxamide group Carboxylic acid Fatty acid Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary carboxylic acid amide Urea Aliphatic acyclic compounds N-acetyl-amino acid monocarboxylic acid ureas Solid logp -1.96 ALOGPS logs -1.78 ALOGPS logp -1.9 ChemAxon pka_strongest_acidic 3.87 ChemAxon pka_strongest_basic -1.1 ChemAxon iupac 5-(carbamoylamino)-2-acetamidopentanoic acid ChemAxon average_mass 217.2224 ChemAxon mono_mass 217.106255983 ChemAxon smiles CC(=O)NC(CCCNC(N)=O)C(O)=O ChemAxon formula C8H15N3O4 ChemAxon inchi InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15) ChemAxon inchikey WMQMIOYQXNRROC-UHFFFAOYSA-N ChemAxon polar_surface_area 121.52 ChemAxon refractivity 50.77 ChemAxon polarizability 21.5 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 4 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::MsMs 7181 Specdb::MsMs 7182 Specdb::MsMs 7183 Specdb::MsMs 13853 Specdb::MsMs 13854 Specdb::MsMs 13855 Specdb::CMs 19050 Specdb::CMs 37807 FDB022282 11506771 49006 Shi, Dashuang; Morizono, Hiroki; Yu, Xiaolin; Roth, Lauren; Caldovic, Ljubica; Allewell, Norma M.; Malamy, Michael H.; Tuchman, Mendel. Crystal Structure of N-Acetylornithine Transcarbamylase from Xanthomonas campestris: A novel enzyme in a new arginine biosynthetic pathway found in several eubacteria. Journal of Biological Chemistry (2005), 280(15), 14366-14369. (Biosynthetic preparation)