1.0 2020-03-03 19:32:05 UTC 2020-04-22 15:56:09 UTC BMDB0063952 BMDB63952 Isoleucyl-Serine I-S dipeptide Ile-ser IS dipeptide Isoleucine serine dipeptide Isoleucine-serine dipeptide Isoleucylserine L-Isoleucyl-L-serine 2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-hydroxypropanoate C9H18N2O4 218.2502 218.126657074 2-(2-amino-3-methylpentanamido)-3-hydroxypropanoic acid 2-(2-amino-3-methylpentanamido)-3-hydroxypropanoic acid CCC(C)C(N)C(=O)NC(CO)C(O)=O InChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-6(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15) TWVKGYNQQAUNRN-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 Beta hydroxy acids and derivatives 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 alcohols Secondary carboxylic acid amides Serine and derivatives Alcohol Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Beta-hydroxy acid Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Hydrocarbon derivative Hydroxy acid 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 alcohol Primary aliphatic amine Primary amine Secondary carboxylic acid amide Serine or derivatives Aliphatic acyclic compounds logp -2.37 ALOGPS logs -0.61 ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 3.74 ChemAxon pka_strongest_basic 8.51 ChemAxon iupac 2-(2-amino-3-methylpentanamido)-3-hydroxypropanoic acid ChemAxon average_mass 218.2502 ChemAxon mono_mass 218.126657074 ChemAxon smiles CCC(C)C(N)C(=O)NC(CO)C(O)=O ChemAxon formula C9H18N2O4 ChemAxon inchi InChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-6(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15) ChemAxon inchikey TWVKGYNQQAUNRN-UHFFFAOYSA-N ChemAxon polar_surface_area 112.65 ChemAxon refractivity 52.94 ChemAxon polarizability 22.5 ChemAxon rotatable_bond_count 6 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::MsMs 298897 Specdb::MsMs 298898 Specdb::MsMs 298899 Specdb::MsMs 340789 Specdb::MsMs 340790 Specdb::MsMs 340791 Specdb::MsMs 2251072 Specdb::MsMs 2823902 Specdb::MsMs 2823903 Specdb::MsMs 2823904 Specdb::MsMs 2854819 Specdb::MsMs 2854820 Specdb::MsMs 2854821 Specdb::CMs 14878 Specdb::CMs 40967 Specdb::CMs 173387 Specdb::NmrOneD 155910 Specdb::NmrOneD 155911 Specdb::NmrOneD 155912 Specdb::NmrOneD 155913 Specdb::NmrOneD 155914 Specdb::NmrOneD 155915 Specdb::NmrOneD 155916 Specdb::NmrOneD 155917 Specdb::NmrOneD 155918 Specdb::NmrOneD 155919 Specdb::NmrOneD 155920 Specdb::NmrOneD 155921 Specdb::NmrOneD 155922 Specdb::NmrOneD 155923 Specdb::NmrOneD 155924 Specdb::NmrOneD 155925 Specdb::NmrOneD 155926 Specdb::NmrOneD 155927 Specdb::NmrOneD 155928 Specdb::NmrOneD 155929 FDB111944 15948496 14426033