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CAS 204637-77-4 (R)-4-tert-butoxy-2-(cyclopentylMethyl)-4-oxobutanoic acid molecular structure lightbox
CAS RN: 204637-77-4

(R)-4-tert-butoxy-2-(cyclopentylMethyl)-4-oxobutanoic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250126 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS204637-77-4
  • Purity/Analytical Methods: >99.0%
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204637-77-4 / (2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

Standard CAS: 204637-77-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204637-77-4
Multi CAS
No
Molecular Formula
C14H24O4
Molecular Weight
256.340000
Exact Mass
256.167459
SMILES
CC(C)(C)OC(=O)C[C@@H](CC1CCCC1)C(=O)O
InChI
InChI=1S/C14H24O4/c1-14(2,3)18-12(15)9-11(13(16)17)8-10-6-4-5-7-10/h10-11H,4-9H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKey
XJAASFPIJJMEQF-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.16
TPSA
63.6

LogP / Solubility

WLOGP
3
MLOGP
2.65
XLogP3
3.1
Consensus LogP
2.92
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly 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)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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