CAS RN: 1158083-37-4
1158083-37-4
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260228 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1158083-37-4
- Purity/Analytical Methods: >99.0%
1158083-37-4 / 4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-bis(trideuteriomethyl)butanoic acid
(2S)-2-(tert-butoxycarbonylamino)-4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoic acid
Basic Information
CAS
1158083-37-4
Multi CAS
No
Molecular Formula
C11H21NO4
Molecular Weight
240.340000
Exact Mass
240.203549
SMILES
[2H]C([2H])([2H])C(C(C(=O)O)NC(=O)OC(C)(C)C)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChI
InChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/i1D3,2D3,3D3
InChIKey
LRFZIPCTFBPFLX-GQALSZNTSA-N
Synonyms
(2S)-2-(tert-butoxycarbonylamino)-4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoic acid
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.25
TPSA
75.63
LogP / Solubility
WLOGP
2.01
MLOGP
1.77
XLogP3
2.3
Consensus LogP
2.03
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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