L-CYSTINE, N,N'-BIS(1-OXOOCTYL)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BV1DW20UDP
EPA CompTox DTXSID10885845

Structure

InChI Key IEXQFIQEVJTLIE-UHFFFAOYSA-N
Smiles CCCCCCCC(=O)N[C@@H](CSSCC(NC(=O)CCCCCCC)C(O)=O)C(O)=O
InChI
InChI=1S/C22H40N2O6S2/c1-3-5-7-9-11-13-19(25)23-17(21(27)28)15-31-32-16-18(22(29)30)24-20(26)14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t17-,18?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H40N2O6S2
Molecular Weight 492.23
AlogP 5.91
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 21.0
Polar Surface Area 139.78
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 41760-23-0
NORMAN SUSDAT
FDA SRS BV1DW20UDP
PubChem 23103734
ChemSpider 149125.0
CONTENTS