CAS RN: 17066-08-9
N-(2-carboxyethyl)-N-dodecyl-beta-alanine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250427 | 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-075133
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 | Hong Kong | Inquiry |
17066-08-9 / 3-[2-carboxyethyl(dodecyl)amino]propanoic acid
Basic Information
CAS
17066-08-9
Multi CAS
No
Molecular Formula
C18H35NO4
Molecular Weight
329.500000
Exact Mass
329.256609
SMILES
CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23/h2-16H2,1H3,(H,20,21)(H,22,23)
InChIKey
XYYUAOIALFMRGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.89
Rotatable bonds
17
H-bond acceptors
3
H-bond donors
2
Molar refractivity
92.79
TPSA
77.84
LogP / Solubility
WLOGP
4.16
MLOGP
3.68
XLogP3
2.6
Consensus LogP
3.48
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.29
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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