CAS RN: 140158-50-5
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250518 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS140158-50-5
- Purity/Analytical Methods: >99.0%
140158-50-5 / 2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid
Basic Information
CAS
140158-50-5
Multi CAS
No
Molecular Formula
C10H16N2O4
Molecular Weight
228.240000
Exact Mass
228.111007
SMILES
CC(C)(C)C1=C(C(=O)NO1)CC(C(=O)O)N
InChI
InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)
InChIKey
PIXJURSCCVBKRF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
57.34
TPSA
109.32
LogP / Solubility
WLOGP
0.22
MLOGP
0.2
XLogP3
-1.9
Consensus LogP
-0.49
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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