![CAS 1338090-89-3 tert-butyl (4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1338090-89-3.gif)
CAS RN: 1338090-89-3
tert-butyl (4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate
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- Product code: starshine_CAS1338090-89-3
- Purity/Analytical Methods: >99.0%
1338090-89-3 / tert-butyl (4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate
Basic Information
CAS
1338090-89-3
Multi CAS
No
Molecular Formula
C14H29NO6SSi
Molecular Weight
367.540000
Exact Mass
367.148485
SMILES
CC(C)(C)OC(=O)N1[C@H](COS1(=O)=O)CO[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C14H29NO6SSi/c1-13(2,3)21-12(16)15-11(9-19-22(15,17)18)10-20-23(7,8)14(4,5)6/h11H,9-10H2,1-8H3/t11-/m1/s1
InChIKey
RPUMQEBNCDQJQN-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.93
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
89.88
TPSA
82.14
LogP / Solubility
WLOGP
2.89
MLOGP
2.56
XLogP3
2.89
Consensus LogP
2.78
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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