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 |
844439-97-0 / 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
Basic Information
CAS
844439-97-0
Multi CAS
No
Molecular Formula
C10H19NO4
Molecular Weight
217.260000
Exact Mass
217.131408
InChI
InChI=1S/C10H19NO4/c1-7(6-8(12)13)11(5)9(14)15-10(2,3)4/h7H,6H2,1-5H3,(H,12,13)
InChIKey
XQHMMBUTUOAXHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.71
TPSA
66.84
LogP / Solubility
WLOGP
1.72
MLOGP
1.51
XLogP3
1
Consensus LogP
1.41
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
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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