1.0 2020-03-03 19:22:37 UTC 2020-04-22 15:55:07 UTC BMDB0063788 BMDB63788 Asparaginylalanine (2S)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}propanoate Asn-ala Asparagine alanine dipeptide Asparagine-alanine dipeptide Asparaginyl-alanine L-Asn-L-ala L-Asparaginyl-L-alanine N-a Dipeptide N-Asparaginylalanine N-L-Asparaginyl-L-alanine NA dipeptide C7H13N3O4 203.198 203.090605911 (2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]propanoic acid (2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]propanoic acid 20917-57-1 C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O InChI=1S/C7H13N3O4/c1-3(7(13)14)10-6(12)4(8)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1 SJUXYGVRSGTPMC-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 Alanine and derivatives Alpha amino acid amides Amino acids Asparagine and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Primary carboxylic acid amides Secondary carboxylic acid amides Alanine or derivatives 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 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 Primary aliphatic amine Primary amine Primary carboxylic acid amide Secondary carboxylic acid amide Aliphatic acyclic compounds logp -3.17 ALOGPS logs -1.18 ALOGPS logp -4.8 ChemAxon pka_strongest_acidic 3.49 ChemAxon pka_strongest_basic 7.35 ChemAxon iupac (2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]propanoic acid ChemAxon average_mass 203.198 ChemAxon mono_mass 203.090605911 ChemAxon smiles C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O ChemAxon formula C7H13N3O4 ChemAxon inchi InChI=1S/C7H13N3O4/c1-3(7(13)14)10-6(12)4(8)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1 ChemAxon inchikey SJUXYGVRSGTPMC-IMJSIDKUSA-N ChemAxon polar_surface_area 135.51 ChemAxon refractivity 45.65 ChemAxon polarizability 19.13 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 4 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::CMs 136114 Specdb::CMs 143848 Specdb::NmrOneD 154490 Specdb::NmrOneD 154491 Specdb::NmrOneD 154492 Specdb::NmrOneD 154493 Specdb::NmrOneD 154494 Specdb::NmrOneD 154495 Specdb::NmrOneD 154496 Specdb::NmrOneD 154497 Specdb::NmrOneD 154498 Specdb::NmrOneD 154499 Specdb::NmrOneD 154500 Specdb::NmrOneD 154501 Specdb::NmrOneD 154502 Specdb::NmrOneD 154503 Specdb::NmrOneD 154504 Specdb::NmrOneD 154505 Specdb::NmrOneD 154506 Specdb::NmrOneD 154507 Specdb::NmrOneD 154508 Specdb::NmrOneD 154509 Specdb::MsMs 1229959 Specdb::MsMs 1229960 Specdb::MsMs 1229961 Specdb::MsMs 1345510 Specdb::MsMs 1345511 Specdb::MsMs 1345512 Specdb::MsMs 3222970 Specdb::MsMs 3222971 Specdb::MsMs 3222972 Specdb::MsMs 3222973 Specdb::MsMs 3222974 Specdb::MsMs 3222975 FDB111781 8118067 9942455