![CAS 226985-04-2 N,N-bis[(1,1-dimethylethoxy)carbonyl]-, 1-(1,1-dimethylethyl) 5-methyl ester(WXG02485) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/226985-04-2.gif)
CAS RN: 226985-04-2
N,N-bis[(1,1-dimethylethoxy)carbonyl]-, 1-(1,1-dimethylethyl) 5-methyl ester(WXG02485)
- Product code: SSC-110708
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 | Beijing | Inquiry |
226985-04-2 / 1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
Basic Information
CAS
226985-04-2
Multi CAS
No
Molecular Formula
C20H35NO8
Molecular Weight
417.500000
Exact Mass
417.236267
SMILES
CC(C)(C)OC(=O)[C@H](CCC(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H35NO8/c1-18(2,3)27-15(23)13(11-12-14(22)26-10)21(16(24)28-19(4,5)6)17(25)29-20(7,8)9/h13H,11-12H2,1-10H3/t13-/m0/s1
InChIKey
JCNYAGHJQJIHJC-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.8
Rotatable bonds
5
H-bond acceptors
8
Molar refractivity
105.19
TPSA
108.44
LogP / Solubility
WLOGP
3.82
MLOGP
3.39
XLogP3
3.4
Consensus LogP
3.54
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
Class (SILICOS-IT)
Insoluble
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)
-2.55
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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![CAS 227000-85-3 N-tert-Butyl-O-[1-[4-(chloroMethyl)phenyl]ethyl]-N-(2-Methyl-1-phenylpropyl)hydroxylaMine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/227000-85-3.gif)