1.0 2020-03-03 19:25:21 UTC 2020-04-22 15:55:25 UTC BMDB0063835 BMDB63835 Cysteinyl-Isoleucine C-I dipeptide CI dipeptide Cys-ile Cysteine isoleucine dipeptide Cysteine-isoleucine dipeptide Cysteinylisoleucine L-Cysteinyl-L-isoleucine 2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-methylpentanoate 2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-methylpentanoate 2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-methylpentanoic acid C9H18N2O3S 234.316 234.103813142 2-(2-amino-3-sulfanylpropanamido)-3-methylpentanoic acid 2-(2-amino-3-sulfanylpropanamido)-3-methylpentanoic acid CCC(C)C(NC(=O)C(N)CS)C(O)=O InChI=1S/C9H18N2O3S/c1-3-5(2)7(9(13)14)11-8(12)6(10)4-15/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14) VBIIZCXWOZDIHS-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 Alkylthiols Alpha amino acid amides Amino acids Carbonyl compounds Carboxylic acids Cysteine and derivatives Hydrocarbon derivatives Isoleucine and derivatives Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Aliphatic acyclic compound Alkylthiol 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 Cysteine or derivatives Fatty acid Fatty acyl 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 Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Aliphatic acyclic compounds logp -1.60 ALOGPS logs -1.91 ALOGPS logp -2 ChemAxon pka_strongest_acidic 3.88 ChemAxon pka_strongest_basic 8.07 ChemAxon iupac 2-(2-amino-3-sulfanylpropanamido)-3-methylpentanoic acid ChemAxon average_mass 234.316 ChemAxon mono_mass 234.103813142 ChemAxon smiles CCC(C)C(NC(=O)C(N)CS)C(O)=O ChemAxon formula C9H18N2O3S ChemAxon inchi InChI=1S/C9H18N2O3S/c1-3-5(2)7(9(13)14)11-8(12)6(10)4-15/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14) ChemAxon inchikey VBIIZCXWOZDIHS-UHFFFAOYSA-N ChemAxon polar_surface_area 92.42 ChemAxon refractivity 59.12 ChemAxon polarizability 24.52 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 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 286975 Specdb::MsMs 286976 Specdb::MsMs 286977 Specdb::MsMs 325717 Specdb::MsMs 325718 Specdb::MsMs 325719 Specdb::MsMs 3223300 Specdb::MsMs 3223301 Specdb::MsMs 3223302 Specdb::MsMs 3223303 Specdb::MsMs 3223304 Specdb::MsMs 3223305 Specdb::CMs 9513 Specdb::CMs 40865 Specdb::CMs 133145 Specdb::CMs 140879 Specdb::NmrOneD 154870 Specdb::NmrOneD 154871 Specdb::NmrOneD 154872 Specdb::NmrOneD 154873 Specdb::NmrOneD 154874 Specdb::NmrOneD 154875 Specdb::NmrOneD 154876 Specdb::NmrOneD 154877 Specdb::NmrOneD 154878 Specdb::NmrOneD 154879 Specdb::NmrOneD 154880 Specdb::NmrOneD 154881 Specdb::NmrOneD 154882 Specdb::NmrOneD 154883 Specdb::NmrOneD 154884 Specdb::NmrOneD 154885 Specdb::NmrOneD 154886 Specdb::NmrOneD 154887 Specdb::NmrOneD 154888 Specdb::NmrOneD 154889 FDB111828 16568284 18218197