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CAS 137197-06-9 AC-THR(AC)-OH molecular structure lightbox
CAS RN: 137197-06-9

AC-THR(AC)-OH

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250507 50mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 15 business days Inquiry
  • Product code: starshine_CAS137197-06-9
  • Purity/Analytical Methods: >99.0%
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137197-06-9 / (2S,3R)-2-acetamido-3-acetyloxybutanoic acid

Standard CAS: 137197-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137197-06-9
Multi CAS
No
Molecular Formula
C8H13NO5
Molecular Weight
203.190000
Exact Mass
203.079373
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)C)OC(=O)C
InChI
InChI=1S/C8H13NO5/c1-4(14-6(3)11)7(8(12)13)9-5(2)10/h4,7H,1-3H3,(H,9,10)(H,12,13)/t4-,7+/m1/s1
InChIKey
FHYSLJXFHVWFLV-FBCQKBJTSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.47
TPSA
92.7

LogP / Solubility

WLOGP
-0.47
MLOGP
-0.42
XLogP3
-0.5
Consensus LogP
-0.46
Log S (ESOL)
-0.54
Class (ESOL)
Very soluble
Log S (Ali)
-0.88
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.07
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-4.3

Drug-likeness / Medicinal Chemistry

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

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