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CAS 2256-76-0 AC-ILE-OME molecular structure lightbox
CAS RN: 2256-76-0

AC-ILE-OME

  • Product code: SSC-110330
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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: 5g
  • 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 2256-76-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Shenzhen Inquiry

2256-76-0 / methyl 2-acetamido-3-methylpentanoate

Standard CAS: 2256-76-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2256-76-0
Multi CAS
No
Molecular Formula
C9H17NO3
Molecular Weight
187.240000
Exact Mass
187.120843
SMILES
CCC(C)C(C(=O)OC)NC(=O)C
InChI
InChI=1S/C9H17NO3/c1-5-6(2)8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)/t6-,8-/m0/s1
InChIKey
JPQWQTHLAKUOOA-XPUUQOCRSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.08
TPSA
55.4

LogP / Solubility

WLOGP
0.71
MLOGP
0.62
XLogP3
0.9
Consensus LogP
0.74
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
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)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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