![CAS 64838-55-7 1-[(2S)-3-(Acetylthio)-2-methylpropionyl]-L-proline molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a1528-jpgcontextbwfzdgvyfhjvb3r8mtcxndn8aw1hz2uvanblz3xomzmvadrjlzkwnzmwnzy2mda4njivqte1mjguanbnfdcwy2zmnguwztcwn2u5nty4mjjmnzqxm2rjnty1zgy5zguyowmwmda3y2i2mjrky2i5zwq2otg1ntuwztdhyta.jpeg)
CAS RN: 64838-55-7
1-[(2S)-3-(Acetylthio)-2-methylpropionyl]-L-proline
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.20260521 | 1g | In stock | Shanghai | Inquiry |
- Product code: ICTA1528
- Purity/Analytical Methods: >90.0%(T)
64838-55-7 / (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
Basic Information
CAS
64838-55-7
Multi CAS
Yes
Molecular Formula
C11H17NO4S
Molecular Weight
259.320000
Exact Mass
259.087829
InChI
InChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9+/m1/s1
InChIKey
ZNQRGUYIKSRYCI-APPZFPTMSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.73
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.67
TPSA
74.68
LogP / Solubility
WLOGP
0.98
MLOGP
0.87
XLogP3
0.5
Consensus LogP
0.78
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
