CAS RN: 273222-01-8
2-((tert-butoxycarbonyl)aMino)-4-(pyridin-4-yl)butanoic acid
- Product code: SSC-126354
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 | Beijing | Inquiry |
273222-01-8 / 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylbutanoic acid
Basic Information
CAS
273222-01-8
Multi CAS
No
Molecular Formula
C14H20N2O4
Molecular Weight
280.320000
Exact Mass
280.142307
SMILES
CC(C)(C)OC(=O)NC(CCC1=CC=NC=C1)C(=O)O
InChI
InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(12(17)18)5-4-10-6-8-15-9-7-10/h6-9,11H,4-5H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
RIORKFAJVAWLSJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.35
TPSA
88.52
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
1.8
Consensus LogP
1.85
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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