1.0 2020-03-03 19:31:20 UTC 2020-04-22 15:56:04 UTC BMDB0063939 BMDB63939 Isoleucyl-Asparagine I-N dipeptide Ile-asn IN dipeptide Isoleucine asparagine dipeptide Isoleucine-asparagine dipeptide Isoleucylasparagine L-Isoleucyl-L-asparagine 2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoate C10H19N3O4 245.2756 245.137556111 2-(2-amino-3-methylpentanamido)-3-carbamoylpropanoic acid 2-(2-amino-3-methylpentanamido)-3-carbamoylpropanoic acid CCC(C)C(N)C(=O)NC(CC(N)=O)C(O)=O InChI=1S/C10H19N3O4/c1-3-5(2)8(12)9(15)13-6(10(16)17)4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17) HZYHBDVRCBDJJV-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 Branched fatty acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Isoleucine and derivatives 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 Isoleucine or derivatives 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 -2.60 ALOGPS logs -1.58 ALOGPS logp -3.5 ChemAxon pka_strongest_acidic 3.71 ChemAxon pka_strongest_basic 8.51 ChemAxon iupac 2-(2-amino-3-methylpentanamido)-3-carbamoylpropanoic acid ChemAxon average_mass 245.2756 ChemAxon mono_mass 245.137556111 ChemAxon smiles CCC(C)C(N)C(=O)NC(CC(N)=O)C(O)=O ChemAxon formula C10H19N3O4 ChemAxon inchi InChI=1S/C10H19N3O4/c1-3-5(2)8(12)9(15)13-6(10(16)17)4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17) ChemAxon inchikey HZYHBDVRCBDJJV-UHFFFAOYSA-N ChemAxon polar_surface_area 135.51 ChemAxon refractivity 59.25 ChemAxon polarizability 24.89 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 11746 Specdb::CMs 40955 Specdb::CMs 133914 Specdb::CMs 141648 Specdb::MsMs 291928 Specdb::MsMs 291929 Specdb::MsMs 291930 Specdb::MsMs 331975 Specdb::MsMs 331976 Specdb::MsMs 331977 Specdb::MsMs 2696106 Specdb::MsMs 2696107 Specdb::MsMs 2696108 Specdb::MsMs 2982452 Specdb::MsMs 2982453 Specdb::MsMs 2982454 Specdb::NmrOneD 14062 Specdb::NmrOneD 14063 Specdb::NmrOneD 14064 Specdb::NmrOneD 14065 Specdb::NmrOneD 14066 Specdb::NmrOneD 14067 Specdb::NmrOneD 14068 Specdb::NmrOneD 14069 Specdb::NmrOneD 14070 Specdb::NmrOneD 14071 Specdb::NmrOneD 14072 Specdb::NmrOneD 14073 Specdb::NmrOneD 14074 Specdb::NmrOneD 14075 Specdb::NmrOneD 14076 Specdb::NmrOneD 14077 Specdb::NmrOneD 14078 Specdb::NmrOneD 14079 Specdb::NmrOneD 14080 Specdb::NmrOneD 14081 3614921 FDB111931 4414300