CAS RN: 17795-24-3
3-(propylsulphinyl)-L-alanine
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS17795-24-3
- Purity/Analytical Methods: >99.0%
17795-24-3 / (2R)-2-amino-3-propylsulfinylpropanoic acid
Basic Information
CAS
17795-24-3
Multi CAS
No
Molecular Formula
C6H13NO3S
Molecular Weight
179.240000
Exact Mass
179.061614
SMILES
CCCS(=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-,11?/m0/s1
InChIKey
JZKMSAGUCSIIAH-ITZCMCNPSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.78
TPSA
80.39
LogP / Solubility
WLOGP
-0.44
MLOGP
-0.39
XLogP3
-3.4
Consensus LogP
-1.41
Log S (ESOL)
-0.34
Class (ESOL)
Very soluble
Log S (Ali)
-0.71
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.06
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)
-4.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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- CAS RN: 17795-26-5
- Product Code: starshine_CAS17795-26-5
- Purity/Analytical method: >99.0%
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![CAS 17796-24-6 5,6,7,8-TETRAHYDROTETRAZOLO[1,5-A]PYRAZINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/17796-24-6.gif)
