CAS RN: 252989-87-0
3-((tert-Butoxycarbonyl)aMino)-3-(6-chloropyridin-3-yl)propanoic 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.20260425 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS252989-87-0
- Purity/Analytical Methods: >99.0%
252989-87-0 / 3-(6-chloro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
252989-87-0
Multi CAS
No
Molecular Formula
C13H17ClN2O4
Molecular Weight
300.740000
Exact Mass
300.087685
SMILES
CC(C)(C)OC(=O)NC(CC(=O)O)C1=CN=C(C=C1)Cl
InChI
InChI=1S/C13H17ClN2O4/c1-13(2,3)20-12(19)16-9(6-11(17)18)8-4-5-10(14)15-7-8/h4-5,7,9H,6H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
QFRYTJQRHVKTEX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.61
TPSA
88.52
LogP / Solubility
WLOGP
2.78
MLOGP
2.45
XLogP3
1.8
Consensus LogP
2.34
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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