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CAS 453556-65-5 L-Norvaline, N-[(1,1-dimethylethoxy)carbonyl]-5,5,5-trifluoro- molecular structure lightbox
CAS RN: 453556-65-5

L-Norvaline, N-[(1,1-dimethylethoxy)carbonyl]-5,5,5-trifluoro-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260522 50mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS453556-65-5
  • Purity/Analytical Methods: >99.0%
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453556-65-5 / (2S)-5,5,5-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

Standard CAS: 453556-65-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
453556-65-5
Multi CAS
Yes
Molecular Formula
C10F3H16NO4
Molecular Weight
271.230000
Exact Mass
271.103142
InChI
InChI=1S/C10H16F3NO4/c1-9(2,3)18-8(17)14-6(7(15)16)4-5-10(11,12)13/h6H,4-5H2,1-3H3,(H,14,17)(H,15,16)/t6-/m0/s1
InChIKey
YRXRZBPEGLIKRH-LURJTMIESA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.08
TPSA
75.63

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.4
Consensus LogP
2.25
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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