1.0 2020-04-02 17:53:24 UTC 2025-11-19 03:07:56 UTC FDB097371 Sulforaphane-N-acetyl-L-cysteine C57H98O6 879.405 878.736340876 2-acetamido-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid 2-acetamido-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C57H98O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h16-17,19-20,23-26,28,30,33,35,54H,4-15,18,21-22,27,29,31-32,34,36-53H2,1-3H3/b19-16-,20-17-,25-23-,26-24-,30-28-,35-33-/t54-/m0/s1 YPRWJPINHXHUPY-YSSDXILJSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Acetamides Carbonyl compounds Carboxylic acids Cysteine and derivatives Dithiocarbamic acid esters Fatty acids and conjugates Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Sulfenyl compounds Sulfinyl compounds Sulfoxides Acetamide Aliphatic acyclic compound Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives Dithiocarbamic acid ester Fatty acid Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Secondary carboxylic acid amide Sulfenyl compound Sulfinyl compound Sulfoxide logp 0.12 ALOGPS logs -3.22 ALOGPS solubility 2.07e-01 g/l ALOGPS logp -0.94 ChemAxon pka_strongest_acidic 3.97 ChemAxon pka_strongest_basic -2 ChemAxon iupac 2-acetamido-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid ChemAxon average_mass 879.405 ChemAxon mono_mass 878.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C57H98O6 ChemAxon inchi InChI=1S/C57H98O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h16-17,19-20,23-26,28,30,33,35,54H,4-15,18,21-22,27,29,31-32,34,36-53H2,1-3H3/b19-16-,20-17-,25-23-,26-24-,30-28-,35-33-/t54-/m0/s1 ChemAxon inchikey YPRWJPINHXHUPY-YSSDXILJSA-N ChemAxon polar_surface_area 95.5 ChemAxon refractivity 86.94 ChemAxon polarizability 35.44 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 36040 Specdb::CMs 48639 Specdb::CMs 175443 Specdb::MsMs 909001 Specdb::MsMs 909002 Specdb::MsMs 909003 Specdb::MsMs 955732 Specdb::MsMs 955733 Specdb::MsMs 955734 Specdb::MsMs 2284579 Specdb::MsMs 2284580 Specdb::MsMs 2284581 Specdb::MsMs 3081798 Specdb::MsMs 3081799 Specdb::MsMs 3081800 Specdb::NmrOneD 63692 Specdb::NmrOneD 63693 Specdb::NmrOneD 63694 Specdb::NmrOneD 63695 Specdb::NmrOneD 63696 Specdb::NmrOneD 63697 Specdb::NmrOneD 63698 Specdb::NmrOneD 63699 Specdb::NmrOneD 63700 Specdb::NmrOneD 63701 Specdb::NmrOneD 63702 Specdb::NmrOneD 63703 Specdb::NmrOneD 63704 Specdb::NmrOneD 63705 Specdb::NmrOneD 63706 Specdb::NmrOneD 63707 Specdb::NmrOneD 63708 Specdb::NmrOneD 63709 Specdb::NmrOneD 63710 Specdb::NmrOneD 63711 HMDB0061113 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Milk (Cow) Type 2 specific 74.37 336.0 0.26 uM Radish Type 1 specific Raphanus sativus 3726