CAS RN: 2098836-54-3
VH032 thiol
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250701 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2098836-54-3
- Purity/Analytical Methods: >99.0%
2098836-54-3 / (2S,4R)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Basic Information
CAS
2098836-54-3
Multi CAS
No
Molecular Formula
C23H30N4O4S2
Molecular Weight
490.600000
Exact Mass
490.170848
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)S)NC(=O)C)O
InChI
InChI=1S/C23H30N4O4S2/c1-13-19(33-12-25-13)16-7-5-15(6-8-16)10-24-21(30)18-9-17(29)11-27(18)22(31)20(23(3,4)32)26-14(2)28/h5-8,12,17-18,20,29,32H,9-11H2,1-4H3,(H,24,30)(H,26,28)/t17-,18+,20-/m1/s1
InChIKey
MTXNPMAFURZVJC-WSTZPKSXSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
11
Fraction Csp3
0.48
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
4
Molar refractivity
130.93
TPSA
111.63
LogP / Solubility
WLOGP
1.91
MLOGP
1.72
XLogP3
1.5
Consensus LogP
1.71
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.36
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
4
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