1.0 2020-03-03 19:23:16 UTC 2020-04-22 15:55:11 UTC BMDB0063799 BMDB63799 Asparaginyl-Leucine Asn-leu Asparagine leucine dipeptide Asparagine-leucine dipeptide Asparaginylleucine L-Asparaginyl-L-leucine N-L Dipeptide NL Dipeptide 2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-4-methylpentanoate C10H19N3O4 245.2756 245.137556111 2-(2-amino-3-carbamoylpropanamido)-4-methylpentanoic acid 2-(2-amino-3-carbamoylpropanamido)-4-methylpentanoic acid CC(C)CC(NC(=O)C(N)CC(N)=O)C(O)=O InChI=1S/C10H19N3O4/c1-5(2)3-7(10(16)17)13-9(15)6(11)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17) HXWUJJADFMXNKA-UHFFFAOYSA-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 Hydrocarbon derivatives Leucine and derivatives Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-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 Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Leucine or derivatives Methyl-branched fatty acid Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine 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 logp -2.80 ALOGPS logs -1.51 ALOGPS logp -3.6 ChemAxon pka_strongest_acidic 3.72 ChemAxon pka_strongest_basic 7.35 ChemAxon iupac 2-(2-amino-3-carbamoylpropanamido)-4-methylpentanoic acid ChemAxon average_mass 245.2756 ChemAxon mono_mass 245.137556111 ChemAxon smiles CC(C)CC(NC(=O)C(N)CC(N)=O)C(O)=O ChemAxon formula C10H19N3O4 ChemAxon inchi InChI=1S/C10H19N3O4/c1-5(2)3-7(10(16)17)13-9(15)6(11)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17) ChemAxon inchikey HXWUJJADFMXNKA-UHFFFAOYSA-N ChemAxon polar_surface_area 135.51 ChemAxon refractivity 59.33 ChemAxon polarizability 24.9 ChemAxon rotatable_bond_count 7 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 12270 Specdb::CMs 40825 Specdb::CMs 137382 Specdb::CMs 145116 Specdb::MsMs 293059 Specdb::MsMs 293060 Specdb::MsMs 293061 Specdb::MsMs 333439 Specdb::MsMs 333440 Specdb::MsMs 333441 Specdb::MsMs 3223033 Specdb::MsMs 3223034 Specdb::MsMs 3223035 Specdb::MsMs 3223036 Specdb::MsMs 3223037 Specdb::MsMs 3223038 Specdb::NmrOneD 154610 Specdb::NmrOneD 154611 Specdb::NmrOneD 154612 Specdb::NmrOneD 154613 Specdb::NmrOneD 154614 Specdb::NmrOneD 154615 Specdb::NmrOneD 154616 Specdb::NmrOneD 154617 Specdb::NmrOneD 154618 Specdb::NmrOneD 154619 Specdb::NmrOneD 154620 Specdb::NmrOneD 154621 Specdb::NmrOneD 154622 Specdb::NmrOneD 154623 Specdb::NmrOneD 154624 Specdb::NmrOneD 154625 Specdb::NmrOneD 154626 Specdb::NmrOneD 154627 Specdb::NmrOneD 154628 Specdb::NmrOneD 154629 FDB111792 16568263 18218182