CAS RN: 158392-74-6
Methyl (2S)-1-(tert-butoxycarbonyl)-4,4-dimethylpyroglutamate
- Product code: SSC-066792
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
158392-74-6 / 1-O-tert-butyl 2-O-methyl (2S)-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate
Basic Information
CAS
158392-74-6
Multi CAS
No
Molecular Formula
C13H21NO5
Molecular Weight
271.310000
Exact Mass
271.141973
SMILES
CC1(C[C@H](N(C1=O)C(=O)OC(C)(C)C)C(=O)OC)C
InChI
InChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-8(9(15)18-6)7-13(4,5)10(14)16/h8H,7H2,1-6H3/t8-/m0/s1
InChIKey
BJPCXZMEJRLORA-QMMMGPOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.77
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
67.28
TPSA
72.91
LogP / Solubility
WLOGP
1.72
MLOGP
1.52
XLogP3
1.8
Consensus LogP
1.68
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately 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)
-3.15
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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