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CAS 251948-87-5 ethyl 2-(allyl(tert-butoxycarbonyl)aMino)acetate molecular structure lightbox
CAS RN: 251948-87-5

ethyl 2-(allyl(tert-butoxycarbonyl)aMino)acetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260103 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS251948-87-5
  • Purity/Analytical Methods: >99.0%
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251948-87-5 / ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetate

Standard CAS: 251948-87-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
251948-87-5
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
SMILES
CCOC(=O)CN(CC=C)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H21NO4/c1-6-8-13(9-10(14)16-7-2)11(15)17-12(3,4)5/h6H,1,7-9H2,2-5H3
InChIKey
IEDQWRLQNCTPPO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
64.64
TPSA
55.84

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
2
Consensus LogP
1.9
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.48
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)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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