1.0 2016-10-03 18:33:59 UTC 2020-04-22 15:48:59 UTC BMDB0012197 BMDB12197 Canavaninosuccinate Canavaninosuccinic acid 2-[N'-(3-amino-3-carboxypropoxy)carbamimidamido]butanedioate C9H16N4O7 292.2459 292.101898886 2-[3-(3-amino-3-carboxypropoxy)carbamimidamido]butanedioic acid 2-[3-(3-amino-3-carboxypropoxy)carbamimidamido]butanedioic acid 56073-32-6 NC(CCONC(=N)NC(CC(O)=O)C(O)=O)C(O)=O InChI=1S/C9H16N4O7/c10-4(7(16)17)1-2-20-13-9(11)12-5(8(18)19)3-6(14)15/h4-5H,1-3,10H2,(H,14,15)(H,16,17)(H,18,19)(H3,11,12,13) SGYMGUGIGTWWLU-UHFFFAOYSA-N belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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 Aspartic acid and derivatives Alpha amino acids Amino acids Carbonyl compounds Carboximidamides Carboxylic acids Guanidines Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Tricarboxylic acids and derivatives Aliphatic acyclic compound Alpha-amino acid Amine Amino acid Aspartic acid or derivatives Carbonyl group Carboximidamide Carboxylic acid Guanidine Hydrocarbon derivative Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Tricarboxylic acid or derivatives Aliphatic acyclic compounds Solid logp -3.34 ALOGPS logs -2.68 ALOGPS logp -6.1 ChemAxon pka_strongest_acidic 1.9 ChemAxon pka_strongest_basic 10.33 ChemAxon iupac 2-[3-(3-amino-3-carboxypropoxy)carbamimidamido]butanedioic acid ChemAxon average_mass 292.2459 ChemAxon mono_mass 292.101898886 ChemAxon smiles NC(CCONC(=N)NC(CC(O)=O)C(O)=O)C(O)=O ChemAxon formula C9H16N4O7 ChemAxon inchi InChI=1S/C9H16N4O7/c10-4(7(16)17)1-2-20-13-9(11)12-5(8(18)19)3-6(14)15/h4-5H,1-3,10H2,(H,14,15)(H,16,17)(H,18,19)(H3,11,12,13) ChemAxon inchikey SGYMGUGIGTWWLU-UHFFFAOYSA-N ChemAxon polar_surface_area 195.06 ChemAxon refractivity 82.63 ChemAxon polarizability 26.74 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 15973 Specdb::CMs 39857 Specdb::CMs 165921 Specdb::MsMs 87954 Specdb::MsMs 87955 Specdb::MsMs 87956 Specdb::MsMs 150576 Specdb::MsMs 150577 Specdb::MsMs 150578 Specdb::MsMs 2362943 Specdb::MsMs 2362944 Specdb::MsMs 2362945 Specdb::MsMs 2602637 Specdb::MsMs 2602638 Specdb::MsMs 2602639 Specdb::NmrOneD 151470 Specdb::NmrOneD 151471 Specdb::NmrOneD 151472 Specdb::NmrOneD 151473 Specdb::NmrOneD 151474 Specdb::NmrOneD 151475 Specdb::NmrOneD 151476 Specdb::NmrOneD 151477 Specdb::NmrOneD 151478 Specdb::NmrOneD 151479 Specdb::NmrOneD 151480 Specdb::NmrOneD 151481 Specdb::NmrOneD 151482 Specdb::NmrOneD 151483 Specdb::NmrOneD 151484 Specdb::NmrOneD 151485 Specdb::NmrOneD 151486 Specdb::NmrOneD 151487 Specdb::NmrOneD 151488 Specdb::NmrOneD 151489 FDB028845 35032414 25201068 89639 CANAVANINOSUCCINATE