1.0 2020-04-06 11:30:14 UTC 2025-11-19 03:10:47 UTC FDB111810 Aspartyl-Isoleucine C10H18N2O5 246.2603 246.121571696 2-(2-amino-3-carboxypropanamido)-3-methylpentanoic acid 2-(2-amino-3-carboxypropanamido)-3-methylpentanoic acid CCC(C)C(NC(=O)C(N)CC(O)=O)C(O)=O InChI=1S/C10H18N2O5/c1-3-5(2)8(10(16)17)12-9(15)6(11)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17) BSWHERGFUNMWGS-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. Dipeptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Alpha amino acid amides Amino acids Aspartic acid and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Isoleucine and derivatives Methyl-branched fatty acids Monoalkylamines 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 Aspartic acid or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Isoleucine or derivatives Methyl-branched fatty acid 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 logp -2.78 ALOGPS logs -1.40 ALOGPS solubility 9.71e+00 g/l ALOGPS logp -3 ChemAxon pka_strongest_acidic 3.32 ChemAxon pka_strongest_basic 8.53 ChemAxon iupac 2-(2-amino-3-carboxypropanamido)-3-methylpentanoic acid ChemAxon average_mass 246.2603 ChemAxon mono_mass 246.121571696 ChemAxon smiles CCC(C)C(NC(=O)C(N)CC(O)=O)C(O)=O ChemAxon formula C10H18N2O5 ChemAxon inchi InChI=1S/C10H18N2O5/c1-3-5(2)8(10(16)17)12-9(15)6(11)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17) ChemAxon inchikey BSWHERGFUNMWGS-UHFFFAOYSA-N ChemAxon polar_surface_area 129.72 ChemAxon refractivity 57.43 ChemAxon polarizability 24.5 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22138 Specdb::CMs 40844 Specdb::CMs 134750 Specdb::CMs 142484 Specdb::MsMs 315163 Specdb::MsMs 315164 Specdb::MsMs 315165 Specdb::MsMs 361066 Specdb::MsMs 361067 Specdb::MsMs 361068 Specdb::MsMs 3223186 Specdb::MsMs 3223187 Specdb::MsMs 3223188 Specdb::MsMs 3223189 Specdb::MsMs 3223190 Specdb::MsMs 3223191 Specdb::NmrOneD 13542 Specdb::NmrOneD 13543 Specdb::NmrOneD 13544 Specdb::NmrOneD 13545 Specdb::NmrOneD 13546 Specdb::NmrOneD 13547 Specdb::NmrOneD 13548 Specdb::NmrOneD 13549 Specdb::NmrOneD 13550 Specdb::NmrOneD 13551 Specdb::NmrOneD 13552 Specdb::NmrOneD 13553 Specdb::NmrOneD 13554 Specdb::NmrOneD 13555 Specdb::NmrOneD 13556 Specdb::NmrOneD 13557 Specdb::NmrOneD 13558 Specdb::NmrOneD 13559 Specdb::NmrOneD 13560 Specdb::NmrOneD 13561 HMDB0028756 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823