CAS RN: 222550-60-9
(S)-N-ethylalanine Methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260507 | 1g / 5g / 10g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS222550-60-9
- Purity/Analytical Methods: >99.0%
222550-60-9 / methyl (2S)-2-(ethylamino)-3-methylbutanoate
Basic Information
CAS
222550-60-9
Multi CAS
No
Molecular Formula
C8H17NO2
Molecular Weight
159.230000
Exact Mass
159.125929
SMILES
CCN[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C8H17NO2/c1-5-9-7(6(2)3)8(10)11-4/h6-7,9H,5H2,1-4H3/t7-/m0/s1
InChIKey
XATDCKLAMMLRGR-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.32
TPSA
38.33
LogP / Solubility
WLOGP
0.79
MLOGP
0.69
XLogP3
1.4
Consensus LogP
0.96
Log S (ESOL)
-1.06
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 22255-16-9 3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/22255-16-9.gif)
