1.0 2020-03-03 19:14:44 UTC 2020-04-22 15:54:52 UTC BMDB0063748 BMDB63748 Alanylasparagine A-N AN L-Ala-L-asn a-N Dipeptide AN dipeptide Ala-asn Alanine asparagine dipeptide Alanine-asparagine dipeptide Alanyl-asparagine L-Alanyl-L-asparagine N2-Alanylasparagine N2-L-Alanyl-L-asparagine NSC 186899 C7H13N3O4 203.198 203.090605911 (2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanoic acid (2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanoic acid 31796-57-3 C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O InChI=1S/C7H13N3O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1 CCUAQNUWXLYFRA-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 acid salts Carboxylic acids Fatty acids and conjugates Fatty amides Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-L-alpha-amino acids Organic oxides Organic salts Organic zwitterions Organopnictogen compounds 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 Carboxylic acid salt 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-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Primary carboxylic acid amide Secondary carboxylic acid amide Aliphatic acyclic compounds dipeptide logp -3.14 ALOGPS logs -1.15 ALOGPS logp -4.8 ChemAxon pka_strongest_acidic 3.48 ChemAxon pka_strongest_basic 8.39 ChemAxon iupac (2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanoic acid ChemAxon average_mass 203.198 ChemAxon mono_mass 203.090605911 ChemAxon smiles C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O ChemAxon formula C7H13N3O4 ChemAxon inchi InChI=1S/C7H13N3O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1 ChemAxon inchikey CCUAQNUWXLYFRA-IMJSIDKUSA-N ChemAxon polar_surface_area 135.51 ChemAxon refractivity 45.65 ChemAxon polarizability 18.69 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 134552 Specdb::CMs 142286 Specdb::NmrOneD 13182 Specdb::NmrOneD 13183 Specdb::NmrOneD 13184 Specdb::NmrOneD 13185 Specdb::NmrOneD 13186 Specdb::NmrOneD 13187 Specdb::NmrOneD 13188 Specdb::NmrOneD 13189 Specdb::NmrOneD 13190 Specdb::NmrOneD 13191 Specdb::NmrOneD 13192 Specdb::NmrOneD 13193 Specdb::NmrOneD 13194 Specdb::NmrOneD 13195 Specdb::NmrOneD 13196 Specdb::NmrOneD 13197 Specdb::NmrOneD 13198 Specdb::NmrOneD 13199 Specdb::NmrOneD 13200 Specdb::NmrOneD 13201 Specdb::MsMs 1239016 Specdb::MsMs 1239017 Specdb::MsMs 1239018 Specdb::MsMs 1354450 Specdb::MsMs 1354451 Specdb::MsMs 1354452 Specdb::MsMs 3222745 Specdb::MsMs 3222746 Specdb::MsMs 3222747 Specdb::MsMs 3222748 Specdb::MsMs 3222749 Specdb::MsMs 3222750 FDB111742 1266337 1549440 73330