1.0 2020-03-03 19:31:13 UTC 2020-04-22 15:56:03 UTC BMDB0063937 BMDB63937 Isoleucyl-Alanine I-a dipeptide IA dipeptide Ile-ala Isoleucine alanine dipeptide Isoleucine-alanine dipeptide Isoleucylalanine L-Isoleucyl-L-alanine 2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]propanoate C9H18N2O3 202.2508 202.131742452 2-(2-amino-3-methylpentanamido)propanoic acid 2-(2-amino-3-methylpentanamido)propanoic acid CCC(C)C(N)C(=O)NC(C)C(O)=O InChI=1S/C9H18N2O3/c1-4-5(2)7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14) RCFDOSNHHZGBOY-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 Alanine and derivatives Alpha amino acid amides Amino acids Carbonyl compounds Carboxylic acid salts Carboxylic acids Hydrocarbon derivatives Isoleucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organic salts Organic zwitterions Organopnictogen compounds 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 Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid salt 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 Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Aliphatic acyclic compounds logp -1.29 ALOGPS logs -0.88 ALOGPS logp -2 ChemAxon pka_strongest_acidic 3.96 ChemAxon pka_strongest_basic 8.51 ChemAxon iupac 2-(2-amino-3-methylpentanamido)propanoic acid ChemAxon average_mass 202.2508 ChemAxon mono_mass 202.131742452 ChemAxon smiles CCC(C)C(N)C(=O)NC(C)C(O)=O ChemAxon formula C9H18N2O3 ChemAxon inchi InChI=1S/C9H18N2O3/c1-4-5(2)7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14) ChemAxon inchikey RCFDOSNHHZGBOY-UHFFFAOYSA-N ChemAxon polar_surface_area 92.42 ChemAxon refractivity 51.39 ChemAxon polarizability 21.54 ChemAxon rotatable_bond_count 5 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::CMs 21707 Specdb::CMs 40953 Specdb::CMs 165408 Specdb::MsMs 314272 Specdb::MsMs 314273 Specdb::MsMs 314274 Specdb::MsMs 359998 Specdb::MsMs 359999 Specdb::MsMs 360000 Specdb::MsMs 2741731 Specdb::MsMs 2741732 Specdb::MsMs 2741733 Specdb::MsMs 2940956 Specdb::MsMs 2940957 Specdb::MsMs 2940958 Specdb::NmrOneD 155750 Specdb::NmrOneD 155751 Specdb::NmrOneD 155752 Specdb::NmrOneD 155753 Specdb::NmrOneD 155754 Specdb::NmrOneD 155755 Specdb::NmrOneD 155756 Specdb::NmrOneD 155757 Specdb::NmrOneD 155758 Specdb::NmrOneD 155759 Specdb::NmrOneD 155760 Specdb::NmrOneD 155761 Specdb::NmrOneD 155762 Specdb::NmrOneD 155763 Specdb::NmrOneD 155764 Specdb::NmrOneD 155765 Specdb::NmrOneD 155766 Specdb::NmrOneD 155767 Specdb::NmrOneD 155768 Specdb::NmrOneD 155769 FDB111929 4414311 5246009