1.0 2010-04-08 22:13:29 UTC 2019-11-26 03:15:39 UTC FDB018066 N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine Constituent of chives (Allium schoenoprasum). N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine is found in onion-family vegetables. N,N'-[Propylenebis[thio(1-carboxyethylene)]]diglutamine C19H32N4O10S2 540.608 540.155984644 2-amino-4-({2-[(1-{[2-(4-amino-4-carboxybutanamido)-2-carboxyethyl]sulfanyl}propan-2-yl)sulfanyl]-1-carboxyethyl}carbamoyl)butanoic acid 2-amino-4-({2-[(1-{[2-(4-amino-4-carboxybutanamido)-2-carboxyethyl]sulfanyl}propan-2-yl)sulfanyl]-1-carboxyethyl}carbamoyl)butanoic acid CC(CSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)SCC(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C19H32N4O10S2/c1-9(35-8-13(19(32)33)23-15(25)5-3-11(21)17(28)29)6-34-7-12(18(30)31)22-14(24)4-2-10(20)16(26)27/h9-13H,2-8,20-21H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33) RYMQVKWYNXBGIX-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 acids Amino acids Carbonyl compounds Carboxylic acids Cysteine and derivatives Dialkylthioethers Gamma-glutamyl amino acids Glutamine and derivatives Hydrocarbon derivatives Monoalkylamines N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Sulfenyl compounds Tetracarboxylic acids and derivatives Aliphatic acyclic compound Alpha-amino acid Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives Dialkylthioether Fatty acyl Fatty amide Gamma-glutamyl alpha-amino acid Glutamine or derivatives Hydrocarbon derivative 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 Organosulfur compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Sulfenyl compound Tetracarboxylic acid or derivatives Thioether logp -3.20 ALOGPS logs -3.46 ALOGPS solubility 1.86e-01 g/l ALOGPS logp -7 ChemAxon pka_strongest_acidic 1.48 ChemAxon pka_strongest_basic 9.61 ChemAxon iupac 2-amino-4-({2-[(1-{[2-(4-amino-4-carboxybutanamido)-2-carboxyethyl]sulfanyl}propan-2-yl)sulfanyl]-1-carboxyethyl}carbamoyl)butanoic acid ChemAxon average_mass 540.608 ChemAxon mono_mass 540.155984644 ChemAxon smiles CC(CSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)SCC(NC(=O)CCC(N)C(O)=O)C(O)=O ChemAxon formula C19H32N4O10S2 ChemAxon inchi InChI=1S/C19H32N4O10S2/c1-9(35-8-13(19(32)33)23-15(25)5-3-11(21)17(28)29)6-34-7-12(18(30)31)22-14(24)4-2-10(20)16(26)27/h9-13H,2-8,20-21H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33) ChemAxon inchikey RYMQVKWYNXBGIX-UHFFFAOYSA-N ChemAxon polar_surface_area 259.44 ChemAxon refractivity 124.75 ChemAxon polarizability 53.17 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 27822 Specdb::NmrOneD 27823 Specdb::NmrOneD 27824 Specdb::NmrOneD 27825 Specdb::NmrOneD 27826 Specdb::NmrOneD 27827 Specdb::NmrOneD 27828 Specdb::NmrOneD 27829 Specdb::NmrOneD 27830 Specdb::NmrOneD 27831 Specdb::NmrOneD 27832 Specdb::NmrOneD 27833 Specdb::NmrOneD 27834 Specdb::NmrOneD 27835 Specdb::NmrOneD 27836 Specdb::NmrOneD 27837 Specdb::NmrOneD 27838 Specdb::NmrOneD 27839 Specdb::NmrOneD 27840 Specdb::NmrOneD 27841 Specdb::MsMs 101424 Specdb::MsMs 101425 Specdb::MsMs 101426 Specdb::MsMs 167052 Specdb::MsMs 167053 Specdb::MsMs 167054 Specdb::MsMs 2429062 Specdb::MsMs 2429063 Specdb::MsMs 2429064 Specdb::MsMs 2507155 Specdb::MsMs 2507156 Specdb::MsMs 2507157 Specdb::CMs 13419 Specdb::CMs 45965 Specdb::CMs 264941 Specdb::CMs 264942 Specdb::CMs 264943 Specdb::CMs 264944 Specdb::CMs 264945 Specdb::CMs 264946 Specdb::CMs 264947 Specdb::CMs 264948 Specdb::CMs 264949 Specdb::CMs 264950 Specdb::CMs 264951 Specdb::CMs 264952 Specdb::CMs 264953 Specdb::CMs 264954 Specdb::CMs 264955 Specdb::CMs 264956 Specdb::CMs 264957 Specdb::CMs 264958 Specdb::CMs 264959 Specdb::CMs 264960 Specdb::CMs 264961 Specdb::CMs 264962 Specdb::CMs 264963 HMDB38667 #<Reference:0x000055ce308b0868> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875