CAS RN: 172299-81-9
N-Boc-N-methoxy-3-aminopropionic acid
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.20251117 | 250mg / 1g / 5g / 10g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS172299-81-9
- Purity/Analytical Methods: >99.0%
172299-81-9 / 3-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
Basic Information
CAS
172299-81-9
Multi CAS
No
Molecular Formula
C9H17NO5
Molecular Weight
219.230000
Exact Mass
219.110673
SMILES
CC(C)(C)OC(=O)N(CCC(=O)O)OC
InChI
InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10(14-4)6-5-7(11)12/h5-6H2,1-4H3,(H,11,12)
InChIKey
UIRKPSPBQPPPFX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.2
TPSA
76.07
LogP / Solubility
WLOGP
1.26
MLOGP
1.11
XLogP3
0.7
Consensus LogP
1.02
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-3.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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