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CAS 129758-92-5 Carbamic acid, N,N’-(2-oxo-1,3-propanediyl)bis-, C,C’-bis(1,1-dimethylethyl) ester molecular structure lightbox
CAS RN: 129758-92-5

Carbamic acid, N,N’-(2-oxo-1,3-propanediyl)bis-, C,C’-bis(1,1-dimethylethyl) ester

  • Product code: SSC-036608
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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 129758-92-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

129758-92-5 / tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]carbamate

Standard CAS: 129758-92-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129758-92-5
Multi CAS
No
Molecular Formula
C13H24N2O5
Molecular Weight
288.340000
Exact Mass
288.168522
SMILES
CC(C)(C)OC(=O)NCC(=O)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C13H24N2O5/c1-12(2,3)19-10(17)14-7-9(16)8-15-11(18)20-13(4,5)6/h7-8H2,1-6H3,(H,14,17)(H,15,18)
InChIKey
YQMXYCMKAWSWQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.77
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
73.48
TPSA
93.73

LogP / Solubility

WLOGP
1.6
MLOGP
1.42
XLogP3
1.4
Consensus LogP
1.47
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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