1.0 2020-03-09 21:43:48 UTC 2020-04-22 18:55:01 UTC BMDB0095930 BMDB95930 N-alpha-Acetyl-L-citrulline (2S)-2-(Acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid (S)-2-ACETAMIDO-5-ureidopentanoIC ACID (2S)-2-(Acetylamino)-5-[(aminocarbonyl)amino]pentanoate (S)-2-ACETAMIDO-5-ureidopentanoate N-a-Acetyl-L-citrulline N-Α-acetyl-L-citrulline N-Acetyl-L-citrulline N2-Acetyl-N5-(aminocarbonyl)-L-ornithine Nalpha-acetyl-L-citrulline Nalpha-acetylcitrulline Nα-acetyl-L-citrulline Nα-acetylcitrulline alpha-N-Acetylcitrulline Α-N-acetylcitrulline C8H15N3O4 217.2224 217.106255983 (2S)-5-(carbamoylamino)-2-acetamidopentanoic acid N-acetyl-L-citrulline 33965-42-3 CC(=O)N[C@@H](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)/t6-/m0/s1 WMQMIOYQXNRROC-LURJTMIESA-N belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-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-l-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-L-amino acid N-acetylcitrulline logp -1.96 ALOGPS logs -1.78 ALOGPS logp -1.9 ChemAxon pka_strongest_acidic 3.87 ChemAxon pka_strongest_basic -1.5 ChemAxon iupac (2S)-5-(carbamoylamino)-2-acetamidopentanoic acid ChemAxon average_mass 217.2224 ChemAxon mono_mass 217.106255983 ChemAxon smiles CC(=O)N[C@@H](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)/t6-/m0/s1 ChemAxon inchikey WMQMIOYQXNRROC-LURJTMIESA-N ChemAxon polar_surface_area 121.52 ChemAxon refractivity 50.77 ChemAxon polarizability 21.49 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 248181 Specdb::MsMs 248182 Specdb::MsMs 248183 Specdb::MsMs 268122 Specdb::MsMs 268123 Specdb::MsMs 268124 Specdb::MsMs 2253036 Specdb::MsMs 2253455 Specdb::MsMs 2255048 Specdb::MsMs 2255506 Specdb::MsMs 2807735 Specdb::MsMs 2807736 Specdb::MsMs 2807737 Specdb::MsMs 2897217 Specdb::MsMs 2897218 Specdb::MsMs 2897219 Specdb::CMs 6538 Specdb::CMs 145810 Specdb::CMs 1080343 Specdb::CMs 1080345 Specdb::CMs 1080346 Specdb::CMs 1080348 Specdb::CMs 1080350 Specdb::CMs 1080352 Specdb::CMs 1080354 Specdb::CMs 1080356 Specdb::NmrOneD 145590 Specdb::NmrOneD 145591 Specdb::NmrOneD 145592 Specdb::NmrOneD 145593 Specdb::NmrOneD 145594 Specdb::NmrOneD 145595 Specdb::NmrOneD 145596 Specdb::NmrOneD 145597 Specdb::NmrOneD 145598 Specdb::NmrOneD 145599 Specdb::NmrOneD 145600 Specdb::NmrOneD 145601 Specdb::NmrOneD 145602 Specdb::NmrOneD 145603 Specdb::NmrOneD 145604 Specdb::NmrOneD 145605 Specdb::NmrOneD 145606 Specdb::NmrOneD 145607 Specdb::NmrOneD 145608 Specdb::NmrOneD 145609 C15532 FDB031018 656979 571213 49002 DB02368