CAS RN: 568566-41-6
N-(2,5-DiMethylphenylsulfonyl)-^b-alanine
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.20251022 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS568566-41-6
- Purity/Analytical Methods: >99.0%
568566-41-6 / 3-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid
Basic Information
CAS
568566-41-6
Multi CAS
No
Molecular Formula
C11H15NO4S
Molecular Weight
257.310000
Exact Mass
257.072179
InChI
InChI=1S/C11H15NO4S/c1-8-3-4-9(2)10(7-8)17(15,16)12-6-5-11(13)14/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
InChIKey
MBRFNLNRBHVYEE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.36
TPSA
83.47
LogP / Solubility
WLOGP
1.06
MLOGP
0.94
XLogP3
1.1
Consensus LogP
1.03
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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