1.0 2020-03-03 19:22:58 UTC 2020-04-22 15:55:09 UTC BMDB0063794 BMDB63794 Asparaginylglutamic acid L-Asn-L-glu NE Asparaginylglutamate Asn-glu Asparagine glutamate dipeptide Asparagine glutamic acid dipeptide Asparagine-glutamate dipeptide Asparagine-glutamic acid dipeptide Asparaginyl-glutamate Asparaginyl-glutamic acid L-Asparaginyl-L-glutamate L-Asparaginyl-L-glutamic acid N-Asparaginylglutamate N-Asparaginylglutamic acid N-e Dipeptide N-L-Asparaginyl-L-glutamate N-L-Asparaginyl-L-glutamic acid NE dipeptide Asparaginylglutamic acid C9H15N3O6 261.234 261.096085215 (2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]pentanedioic acid (2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]pentanedioic acid 20917-58-2 N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O InChI=1S/C9H15N3O6/c10-4(3-6(11)13)8(16)12-5(9(17)18)1-2-7(14)15/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1 IIFDPDVJAHQFSR-WHFBIAKZSA-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 Dicarboxylic acids and derivatives Fatty acids and conjugates Glutamic acid and derivatives Hydrocarbon derivatives Monoalkylamines 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 Dicarboxylic acid or derivatives Fatty acid Fatty acyl Fatty amide Glutamic acid or derivatives Hydrocarbon derivative 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 -3.64 ALOGPS logs -1.56 ALOGPS logp -5.5 ChemAxon pka_strongest_acidic 3.11 ChemAxon pka_strongest_basic 7.35 ChemAxon iupac (2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]pentanedioic acid ChemAxon average_mass 261.234 ChemAxon mono_mass 261.096085215 ChemAxon smiles N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O ChemAxon formula C9H15N3O6 ChemAxon inchi InChI=1S/C9H15N3O6/c10-4(3-6(11)13)8(16)12-5(9(17)18)1-2-7(14)15/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1 ChemAxon inchikey IIFDPDVJAHQFSR-WHFBIAKZSA-N ChemAxon polar_surface_area 172.81 ChemAxon refractivity 56.44 ChemAxon polarizability 23.96 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 7 ChemAxon donor_count 5 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 150185 Specdb::MsMs 1277803 Specdb::MsMs 1277804 Specdb::MsMs 1277805 Specdb::MsMs 1392718 Specdb::MsMs 1392719 Specdb::MsMs 1392720 Specdb::MsMs 3223003 Specdb::MsMs 3223004 Specdb::MsMs 3223005 Specdb::MsMs 3223006 Specdb::MsMs 3223007 Specdb::MsMs 3223008 Specdb::NmrOneD 154530 Specdb::NmrOneD 154531 Specdb::NmrOneD 154532 Specdb::NmrOneD 154533 Specdb::NmrOneD 154534 Specdb::NmrOneD 154535 Specdb::NmrOneD 154536 Specdb::NmrOneD 154537 Specdb::NmrOneD 154538 Specdb::NmrOneD 154539 Specdb::NmrOneD 154540 Specdb::NmrOneD 154541 Specdb::NmrOneD 154542 Specdb::NmrOneD 154543 Specdb::NmrOneD 154544 Specdb::NmrOneD 154545 Specdb::NmrOneD 154546 Specdb::NmrOneD 154547 Specdb::NmrOneD 154548 Specdb::NmrOneD 154549 FDB111787 5382948 7019991 73824