![CAS 1268524-66-8 Butanoic acid, 3-aMino-4-[[3-(4-chlorobenzoyl)-4,5-diMethyl-2-thienyl]aMino]-4-oxo-, 1,1-diMethylethyl ester, (3S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1268524-66-8.gif)
CAS RN: 1268524-66-8
Butanoic acid, 3-aMino-4-[[3-(4-chlorobenzoyl)-4,5-diMethyl-2-thienyl]aMino]-4-oxo-, 1,1-diMethylethyl ester, (3S)-
- Product code: SSC-034120
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 | Shanghai | Inquiry |
1268524-66-8 / tert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate
Basic Information
CAS
1268524-66-8
Multi CAS
No
Molecular Formula
C21H25ClN2O4S
Molecular Weight
437.000000
Exact Mass
436.122356
SMILES
CC1=C(SC(=C1C(=O)C2=CC=C(C=C2)Cl)NC(=O)C(CC(=O)OC(C)(C)C)N)C
InChI
InChI=1S/C21H25ClN2O4S/c1-11-12(2)29-20(17(11)18(26)13-6-8-14(22)9-7-13)24-19(27)15(23)10-16(25)28-21(3,4)5/h6-9,15H,10,23H2,1-5H3,(H,24,27)
InChIKey
QIBRIFGAGUHNJB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
115.74
TPSA
98.49
LogP / Solubility
WLOGP
4.25
MLOGP
3.77
XLogP3
4.3
Consensus LogP
4.11
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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