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CAS 112106-16-8 (R)-2-(2-(tert-butoxy)-2-oxoethyl)pentanoic acid molecular structure lightbox
CAS RN: 112106-16-8

(R)-2-(2-(tert-butoxy)-2-oxoethyl)pentanoic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250520 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS112106-16-8
  • Purity/Analytical Methods: >99.0%
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112106-16-8 / (2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid

2-(2-(tert-Butoxy)-2-oxoethyl)pentanoic acid | SCHEMBL16798232 | DB-201963

Standard CAS: 112106-16-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112106-16-8
Multi CAS
Yes
Molecular Formula
C11H20O4
Molecular Weight
216.270000
Exact Mass
216.136159
SMILES
CCC[C@H](CC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C11H20O4/c1-5-6-8(10(13)14)7-9(12)15-11(2,3)4/h8H,5-7H2,1-4H3,(H,13,14)/t8-/m1/s1
InChIKey
FPXXLDXAXQPOIJ-MRVPVSSYSA-N
Synonyms
2-(2-(tert-Butoxy)-2-oxoethyl)pentanoic acid SCHEMBL16798232 DB-201963 2-((Tert-butoxycarbonyl)methyl)pentanoic acid 2-(2-tert-butoxy-2-oxo-ethyl)pentanoic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.5
TPSA
63.6

LogP / Solubility

WLOGP
2.22
MLOGP
1.95
XLogP3
2
Consensus LogP
2.06
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.51
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)
-2.46

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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