![CAS 496-65-1 (R)-2,4-dihydroxy-N-[3-[(2-mercaptoethyl)amino]-3-oxopropyl]-3,3-dimethylbutyramide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/496-65-1.gif)
CAS RN: 496-65-1
(R)-2,4-dihydroxy-N-[3-[(2-mercaptoethyl)amino]-3-oxopropyl]-3,3-dimethylbutyramide
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- Product code: starshine_CAS496-65-1
- Purity/Analytical Methods: >99.0%
496-65-1 / 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
Basic Information
CAS
496-65-1
Multi CAS
Yes
Molecular Formula
C11H22N2O4S
Molecular Weight
278.370000
Exact Mass
278.130028
InChI
InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)
InChIKey
ZNXZGRMVNNHPCA-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.82
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
5
Molar refractivity
71.36
TPSA
98.66
LogP / Solubility
WLOGP
-1.08
MLOGP
-0.94
XLogP3
-1
Consensus LogP
-1.01
Log S (ESOL)
-0.36
Class (ESOL)
Very soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
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)
-5.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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L-CANALINE BASE
- CAS RN: 496-93-5
- Product Code: starshine_CAS496-93-5
- Purity/Analytical method: >99.0%
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