TERT-BUTYL {(2S,3R)-3-HYDROXY-4-[(2-METHYLPROPYL)(4-NITROBENZENE-1-SULFONYL)AMINO]-1-PHENYLBUTAN-2-YL}CARBAMATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80437719

Structure

InChI Key CQGKCZKCWMWXQP-XZOQPEGZSA-N
Smiles CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O
InChI
InChI=1S/C25H35N3O7S/c1-18(2)16-27(36(33,34)21-13-11-20(12-14-21)28(31)32)17-23(29)22(15-19-9-7-6-8-10-19)26-24(30)35-25(3,4)5/h6-14,18,22-23,29H,15-17H2,1-5H3,(H,26,30)/t22-,23+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H35N3O7S1
Molecular Weight 521.22
AlogP 3.94
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 142.57
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 191226-98-9
NORMAN SUSDAT
PubChem 10279676
ChemSpider 8455153.0
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