CAS RN: 156047-41-5
2-((tert-Butoxycarbonyl)amino)-4-methylpent-4-enoic acid
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250730 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB892572
156047-41-5 / 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
Basic Information
CAS
156047-41-5
Multi CAS
No
Molecular Formula
C11H19NO4
Molecular Weight
229.270000
Exact Mass
229.131408
SMILES
CC(=C)CC(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H19NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h8H,1,6H2,2-5H3,(H,12,15)(H,13,14)
InChIKey
YHWOMLAFEJVSSA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.64
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.22
TPSA
75.63
LogP / Solubility
WLOGP
1.93
MLOGP
1.7
XLogP3
2.3
Consensus LogP
1.98
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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