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CAS 130985-42-1 ethyl 3-(tert-butoxycarbonylaMino)-3-Methylbutanoate molecular structure lightbox
CAS RN: 130985-42-1

ethyl 3-(tert-butoxycarbonylaMino)-3-Methylbutanoate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260309 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-037543
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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: 0.25g
  • 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 130985-42-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

130985-42-1 / ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

Standard CAS: 130985-42-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130985-42-1
Multi CAS
No
Molecular Formula
C12H23NO4
Molecular Weight
245.320000
Exact Mass
245.162708
SMILES
CCOC(=O)CC(C)(C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H23NO4/c1-7-16-9(14)8-12(5,6)13-10(15)17-11(2,3)4/h7-8H2,1-6H3,(H,13,15)
InChIKey
MXMKNMCSDWUFNV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.7
TPSA
64.63

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
1.7
Consensus LogP
1.97
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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