CAS RN: 1013941-87-1
(S)-3-Boc-4-isobutyl-1,2,3-oxathiazolidine 2,2-dioxide
Product Availability
Choose a grade to view its available package options.
4 package records1 with current stock1 grade group
- Product code: SSC-002236
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1013941-87-1 / tert-butyl (4S)-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylate
(S)-3-Boc-4-isobutyl-1,2,3-oxathiazolidine 2,2-dioxide | (S)-tert-Butyl 4-isobutyl-1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide | MFCD31568461
Basic Information
CAS
1013941-87-1
Multi CAS
Yes
Molecular Formula
C11H21NO5S
Molecular Weight
279.360000
Exact Mass
279.114044
SMILES
CC(C)C[C@H]1COS(=O)(=O)N1C(=O)OC(C)(C)C
InChI
InChI=1S/C11H21NO5S/c1-8(2)6-9-7-16-18(14,15)12(9)10(13)17-11(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m0/s1
InChIKey
KVACMKIYMUBDBC-VIFPVBQESA-N
Synonyms
(S)-3-Boc-4-isobutyl-1,2,3-oxathiazolidine 2,2-dioxide
(S)-tert-Butyl 4-isobutyl-1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide
MFCD31568461
tert-butyl (S)-4-isobutyl-1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide
SCHEMBL21575143
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
66.19
TPSA
72.91
LogP / Solubility
WLOGP
1.91
MLOGP
1.69
XLogP3
2.3
Consensus LogP
1.97
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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