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CAS 852055-88-0 L-Threonine derivative-1 molecular structure lightbox
CAS RN: 852055-88-0

L-Threonine derivative-1

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250327 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS852055-88-0
  • Purity/Analytical Methods: >99.0%
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852055-88-0 / (2S,3R)-3-(2-acetyloxybenzoyl)oxy-2-aminobutanoic acid

Standard CAS: 852055-88-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
852055-88-0
Multi CAS
No
Molecular Formula
C13H15NO6
Molecular Weight
281.260000
Exact Mass
281.089937
InChI
InChI=1S/C13H15NO6/c1-7(11(14)12(16)17)19-13(18)9-5-3-4-6-10(9)20-8(2)15/h3-7,11H,14H2,1-2H3,(H,16,17)/t7-,11+/m1/s1
InChIKey
KUUVQWCRENBXIV-HQJQHLMTSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
68.24
TPSA
115.92

LogP / Solubility

WLOGP
0.57
MLOGP
0.51
XLogP3
-1.7
Consensus LogP
-0.21
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-4.03

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
2.5

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