CAS RN: 1392803-26-7
trans-3-(Boc-amino)-2,2-dimethylcyclobutane-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250520 | 100mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1392803-26-7
- Purity/Analytical Methods: >99.0%
1392803-26-7 / cis-(1S,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
Basic Information
CAS
1392803-26-7
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
SMILES
CC1([C@H](C[C@@H]1NC(=O)OC(C)(C)C)C(=O)O)C
InChI
InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-8-6-7(9(14)15)12(8,4)5/h7-8H,6H2,1-5H3,(H,13,16)(H,14,15)/t7-,8+/m1/s1
InChIKey
AOJXKOSBUVHAIA-SFYZADRCSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.68
TPSA
75.63
LogP / Solubility
WLOGP
2.01
MLOGP
1.77
XLogP3
1.8
Consensus LogP
1.86
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly 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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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