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CAS 52716-48-0 N-alpha-t-Butyloxycarbonyl-L-leucinyl-diazomethane, (S)-3-Boc-amino-1-diazo-5-methyl-2-hexanone molecular structure lightbox
CAS RN: 52716-48-0

N-alpha-t-Butyloxycarbonyl-L-leucinyl-diazomethane, (S)-3-Boc-amino-1-diazo-5-methyl-2-hexanone

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250117 100mg In stock Inquiry
Batchno.20250822 25mg In stock Inquiry
Batchno.20260107 5mg In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250528 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS52716-48-0
  • Purity/Analytical Methods: >99.0%
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52716-48-0 / tert-butyl N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]carbamate

Standard CAS: 52716-48-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
52716-48-0
Multi CAS
No
Molecular Formula
C12H21N3O3
Molecular Weight
255.310000
Exact Mass
255.158292
InChI
InChI=1S/C12H21N3O3/c1-8(2)6-9(10(16)7-14-13)15-11(17)18-12(3,4)5/h7-9H,6H2,1-5H3,(H,15,17)/t9-/m0/s1
InChIKey
ZECQFLSUODDBDO-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.3
TPSA
91.8

LogP / Solubility

WLOGP
1.8
MLOGP
1.59
XLogP3
2.4
Consensus LogP
1.93
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.41
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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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