CAS RN: 856417-59-9
3-N-BOC-AMINO-4,4-DIMETHYL PENTANOIC 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.20260524 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINN926957
856417-59-9 / 4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
Basic Information
CAS
856417-59-9
Multi CAS
No
Molecular Formula
C12H23NO4
Molecular Weight
245.320000
Exact Mass
245.162708
InChI
InChI=1S/C12H23NO4/c1-11(2,3)8(7-9(14)15)13-10(16)17-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)
InChIKey
GJOMHEYOQWPVEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
64.87
TPSA
75.63
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.2
Consensus LogP
2.24
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.51
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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