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CAS 22146-59-4 WPPXAQGLXQAVTE-ZCFIWIBFSA-N molecular structure lightbox
CAS RN: 22146-59-4

WPPXAQGLXQAVTE-ZCFIWIBFSA-N

  • Product code: SSC-106555
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22146-59-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

22146-59-4 / (2S)-2-acetamido-3,3-dimethylbutanoic acid

Standard CAS: 22146-59-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22146-59-4
Multi CAS
No
Molecular Formula
C8H15NO3
Molecular Weight
173.210000
Exact Mass
173.105193
SMILES
CC(=O)N[C@H](C(=O)O)C(C)(C)C
InChI
InChI=1S/C8H15NO3/c1-5(10)9-6(7(11)12)8(2,3)4/h6H,1-4H3,(H,9,10)(H,11,12)/t6-/m1/s1
InChIKey
WPPXAQGLXQAVTE-ZCFIWIBFSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.7
TPSA
66.4

LogP / Solubility

WLOGP
0.62
MLOGP
0.54
XLogP3
0.9
Consensus LogP
0.69
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
Class (SILICOS-IT)
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)
-3.34

Drug-likeness / Medicinal Chemistry

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

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