![CAS 214402-34-3 Pentanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-, (4R)- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/214402-34-3.gif)
CAS RN: 214402-34-3
Pentanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-, (4R)- (9CI)
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS214402-34-3
- Purity/Analytical Methods: >99.0%
214402-34-3 / (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
Basic Information
CAS
214402-34-3
Multi CAS
No
Molecular Formula
C10H19NO4
Molecular Weight
217.260000
Exact Mass
217.131408
SMILES
C[C@H](CCC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C10H19NO4/c1-7(5-6-8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m1/s1
InChIKey
CVYVXURBKURNKE-SSDOTTSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.7
TPSA
75.63
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
1.2
Consensus LogP
1.5
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.79
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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