CAS RN: 136140-32-4
1-Pyrrolidinecarboxylic acid, 4-(acetylthio)-2-(hydroxymethyl)-, 2-propen-1-yl ester, (2S,4S)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251124 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS136140-32-4
- Purity/Analytical Methods: >99.0%
136140-32-4 / prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
Basic Information
CAS
136140-32-4
Multi CAS
No
Molecular Formula
C11H17NO4S
Molecular Weight
259.320000
Exact Mass
259.087829
SMILES
CC(=O)S[C@H]1C[C@H](N(C1)C(=O)OCC=C)CO
InChI
InChI=1S/C11H17NO4S/c1-3-4-16-11(15)12-6-10(17-8(2)14)5-9(12)7-13/h3,9-10,13H,1,4-7H2,2H3/t9-,10-/m0/s1
InChIKey
KYXFEVCYBUTEBV-UWVGGRQHSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.64
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65.8
TPSA
66.84
LogP / Solubility
WLOGP
1.02
MLOGP
0.91
XLogP3
0.8
Consensus LogP
0.91
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.57
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
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