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CAS 45214-52-6 (2S,3R)-3-Acetoxy-2-((tert-butoxycarbonyl)amino)butanoic acid molecular structure lightbox
CAS RN: 45214-52-6

(2S,3R)-3-Acetoxy-2-((tert-butoxycarbonyl)amino)butanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250420 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS45214-52-6
  • Purity/Analytical Methods: >99.0%
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45214-52-6 / (2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Standard CAS: 45214-52-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
45214-52-6
Multi CAS
Yes
Molecular Formula
C11H19NO6
Molecular Weight
261.270000
Exact Mass
261.121237
InChI
InChI=1S/C11H19NO6/c1-6(17-7(2)13)8(9(14)15)12-10(16)18-11(3,4)5/h6,8H,1-5H3,(H,12,16)(H,14,15)/t6-,8+/m1/s1
InChIKey
ZBDQHSHVSLIFAR-SVRRBLITSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.73
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
62.02
TPSA
101.93

LogP / Solubility

WLOGP
0.92
MLOGP
0.81
XLogP3
0.9
Consensus LogP
0.88
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-3.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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