1.0 2020-03-03 19:31:48 UTC 2020-04-22 15:56:07 UTC BMDB0063947 BMDB63947 Isoleucyl-Isoleucine I-I dipeptide II dipeptide Ile-ile Isoleucine isoleucine dipeptide Isoleucine-isoleucine dipeptide Isoleucylisoleucine L-Isoleucyl-L-isoleucine 2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-methylpentanoate C12H24N2O3 244.3306 244.178692644 2-(2-amino-3-methylpentanamido)-3-methylpentanoic acid ile-ile CCC(C)C(N)C(=O)NC(C(C)CC)C(O)=O InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17) BCVIOZZGJNOEQS-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 Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Isoleucine and derivatives Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds 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 Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Isoleucine 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 Secondary carboxylic acid amide Aliphatic acyclic compounds logp -1.01 ALOGPS logs -1.82 ALOGPS logp -0.72 ChemAxon pka_strongest_acidic 4.11 ChemAxon pka_strongest_basic 8.51 ChemAxon iupac 2-(2-amino-3-methylpentanamido)-3-methylpentanoic acid ChemAxon average_mass 244.3306 ChemAxon mono_mass 244.178692644 ChemAxon smiles CCC(C)C(N)C(=O)NC(C(C)CC)C(O)=O ChemAxon formula C12H24N2O3 ChemAxon inchi InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17) ChemAxon inchikey BCVIOZZGJNOEQS-UHFFFAOYSA-N ChemAxon polar_surface_area 92.42 ChemAxon refractivity 64.99 ChemAxon polarizability 27.26 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 4 ChemAxon donor_count 3 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::NmrOneD 155850 Specdb::NmrOneD 155851 Specdb::NmrOneD 155852 Specdb::NmrOneD 155853 Specdb::NmrOneD 155854 Specdb::NmrOneD 155855 Specdb::NmrOneD 155856 Specdb::NmrOneD 155857 Specdb::NmrOneD 155858 Specdb::NmrOneD 155859 Specdb::NmrOneD 155860 Specdb::NmrOneD 155861 Specdb::NmrOneD 155862 Specdb::NmrOneD 155863 Specdb::NmrOneD 155864 Specdb::NmrOneD 155865 Specdb::NmrOneD 155866 Specdb::NmrOneD 155867 Specdb::NmrOneD 155868 Specdb::NmrOneD 155869 Specdb::CMs 18346 Specdb::CMs 40962 Specdb::CMs 116559 Specdb::CMs 156505 Specdb::CMs 906754 Specdb::CMs 906755 Specdb::CMs 906756 Specdb::CMs 906757 Specdb::CMs 906758 Specdb::MsMs 306667 Specdb::MsMs 306668 Specdb::MsMs 306669 Specdb::MsMs 350380 Specdb::MsMs 350381 Specdb::MsMs 350382 Specdb::MsMs 2231581 Specdb::MsMs 2232634 Specdb::MsMs 2235009 Specdb::MsMs 2352280 Specdb::MsMs 2352281 Specdb::MsMs 2352282 Specdb::MsMs 2583515 Specdb::MsMs 2583516 Specdb::MsMs 2583517 FDB111939 10439627 13879965