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CAS 24032-50-6 H-ALA-THR-OH molecular structure lightbox
CAS RN: 24032-50-6

H-ALA-THR-OH

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7 package records7 with current stock2 grade groups
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  • Product code: starshine_CAS24032-50-6
  • Purity/Analytical Methods: >99.0%
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24032-50-6 / 2-(2-aminopropanoylamino)-3-hydroxybutanoic acid

Standard CAS: 24032-50-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24032-50-6
Multi CAS
No
Molecular Formula
C7H14N2O4
Molecular Weight
190.200000
Exact Mass
190.095357
SMILES
CC(C(C(=O)O)NC(=O)C(C)N)O
InChI
InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4+,5-/m0/s1
InChIKey
BUQICHWNXBIBOG-LMVFSUKVSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
44.9
TPSA
112.65

LogP / Solubility

WLOGP
-1.72
MLOGP
-1.51
XLogP3
-3.9
Consensus LogP
-2.38
Log S (ESOL)
0.33
Class (ESOL)
Highly soluble
Log S (Ali)
0.12
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.05
Class (SILICOS-IT)
Highly 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)
-5.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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