![CAS 2092435-93-1 5-[trans-2-{[(tert-butoxy)carbonyl]amino}cyclopropyl]thiophene-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2092435-93-1.png)
CAS RN: 2092435-93-1
5-[trans-2-{[(tert-butoxy)carbonyl]amino}cyclopropyl]thiophene-2-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250325 | 100mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS2092435-93-1
- Purity/Analytical Methods: >99.0%
2092435-93-1 / 5-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylic acid
Basic Information
CAS
2092435-93-1
Multi CAS
No
Molecular Formula
C13H17NO4S
Molecular Weight
283.350000
Exact Mass
283.087829
SMILES
CC(C)(C)OC(=O)N[C@H]1C[C@@H]1C2=CC=C(S2)C(=O)O
InChI
InChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-8-6-7(8)9-4-5-10(19-9)11(15)16/h4-5,7-8H,6H2,1-3H3,(H,14,17)(H,15,16)/t7-,8-/m0/s1
InChIKey
FOXNJSQMHMEWBP-YUMQZZPRSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
71.79
TPSA
75.63
LogP / Solubility
WLOGP
2.83
MLOGP
2.5
XLogP3
2.5
Consensus LogP
2.61
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly 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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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