1.0 2020-03-03 19:22:44 UTC 2020-04-22 15:55:08 UTC BMDB0063790 BMDB63790 Asparaginylasparagine L-Asn-L-asn N-N NN Asn-asn Asparagine asparagine dipeptide Asparagine-asparagine dipeptide Asparaginyl-asparagine L-Asparaginyl-L-asparagine N-N Dipeptide N2-Asparaginylasparagine N2-L-Asparaginyl-L-asparagine NN Dipeptide C8H14N4O5 246.223 246.096419567 (2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-carbamoylpropanoic acid (2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-carbamoylpropanoic acid 58471-52-6 N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O InChI=1S/C8H14N4O5/c9-3(1-5(10)13)7(15)12-4(8(16)17)2-6(11)14/h3-4H,1-2,9H2,(H2,10,13)(H2,11,14)(H,12,15)(H,16,17)/t3-,4-/m0/s1 RJUHZPRQRQLCFL-IMJSIDKUSA-N belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides Alpha amino acid amides Amino acids Asparagine and derivatives Carbonyl compounds Carboxylic acids Fatty acids and conjugates Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organopnictogen compounds Primary carboxylic acid amides Secondary carboxylic acid amides Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Asparagine or derivatives Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Primary carboxylic acid amide Secondary carboxylic acid amide Aliphatic acyclic compounds dipeptide logp -3.52 ALOGPS logs -1.64 ALOGPS logp -6.3 ChemAxon pka_strongest_acidic 3.33 ChemAxon pka_strongest_basic 7.35 ChemAxon iupac (2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-carbamoylpropanoic acid ChemAxon average_mass 246.223 ChemAxon mono_mass 246.096419567 ChemAxon smiles N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O ChemAxon formula C8H14N4O5 ChemAxon inchi InChI=1S/C8H14N4O5/c9-3(1-5(10)13)7(15)12-4(8(16)17)2-6(11)14/h3-4H,1-2,9H2,(H2,10,13)(H2,11,14)(H,12,15)(H,16,17)/t3-,4-/m0/s1 ChemAxon inchikey RJUHZPRQRQLCFL-IMJSIDKUSA-N ChemAxon polar_surface_area 178.6 ChemAxon refractivity 53.51 ChemAxon polarizability 22.27 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge 0 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 1255318 Specdb::MsMs 1255319 Specdb::MsMs 1255320 Specdb::MsMs 1370506 Specdb::MsMs 1370507 Specdb::MsMs 1370508 Specdb::MsMs 3222982 Specdb::MsMs 3222983 Specdb::MsMs 3222984 Specdb::MsMs 3222985 Specdb::MsMs 3222986 Specdb::MsMs 3222987 Specdb::CMs 131819 Specdb::CMs 139553 Specdb::NmrOneD 13362 Specdb::NmrOneD 13363 Specdb::NmrOneD 13364 Specdb::NmrOneD 13365 Specdb::NmrOneD 13366 Specdb::NmrOneD 13367 Specdb::NmrOneD 13368 Specdb::NmrOneD 13369 Specdb::NmrOneD 13370 Specdb::NmrOneD 13371 Specdb::NmrOneD 13372 Specdb::NmrOneD 13373 Specdb::NmrOneD 13374 Specdb::NmrOneD 13375 Specdb::NmrOneD 13376 Specdb::NmrOneD 13377 Specdb::NmrOneD 13378 Specdb::NmrOneD 13379 Specdb::NmrOneD 13380 Specdb::NmrOneD 13381 FDB111783 17279436 16122514 73406