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CAS 63076-44-8 tert-butyl [R-(R*,S*)]-[1-[[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl]-2-hydroxypropyl]carbamate molecular structure lightbox
CAS RN: 63076-44-8

tert-butyl [R-(R*,S*)]-[1-[[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl]-2-hydroxypropyl]carbamate

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251224 1g In stock Inquiry
Batchno.20250630 25g In stock Inquiry
Batchno.20250825 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250101 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS63076-44-8
  • Purity/Analytical Methods: >99.0%
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63076-44-8 / (2,5-dioxopyrrolidin-1-yl) 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

Standard CAS: 63076-44-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63076-44-8
Multi CAS
Yes
Molecular Formula
C13H20N2O7
Molecular Weight
316.310000
Exact Mass
316.127051
InChI
InChI=1S/C13H20N2O7/c1-7(16)10(14-12(20)21-13(2,3)4)11(19)22-15-8(17)5-6-9(15)18/h7,10,16H,5-6H2,1-4H3,(H,14,20)/t7-,10+/m1/s1
InChIKey
AHKOXQQXRXTKKD-XCBNKYQSSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
72.02
TPSA
122.24

LogP / Solubility

WLOGP
-0.13
MLOGP
-0.1
XLogP3
-0.3
Consensus LogP
-0.18
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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