N-(1-OXOBUTYL)-L-CYSTINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20240562

Structure

InChI Key DZLKMQVMKBHIIE-BQBZGAKWSA-N
Smiles CCCC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChI
InChI=1S/C10H18N2O5S2/c1-2-3-8(13)12-7(10(16)17)5-19-18-4-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18N2O5S2
Molecular Weight 310.07
AlogP 0.99
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 133.21
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 94108-05-1
NORMAN SUSDAT
PubChem 44147434
ChemSpider 21166744.0
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