CAS RN: 1128075-52-4
L-GlutaMic acid, di-2-propenyl ester, hydrochloride
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: starshine_CAS1128075-52-4
- Purity/Analytical Methods: >99.0%
1128075-52-4 / bis(prop-2-enyl) (2S)-2-aminopentanedioate;hydrochloride
L-GlutaMic acid, di-2-propenyl ester, hydrochloride | (S)-diallyl 2-aminopentanedioate hydrochloride | L-Glutamic acid diallyl ester (hydrochloride)
Basic Information
CAS
1128075-52-4
Multi CAS
Yes
Molecular Formula
C11H18ClNO4
Molecular Weight
263.720000
Exact Mass
263.092436
SMILES
C=CCOC(=O)CC[C@@H](C(=O)OCC=C)N.Cl
InChI
InChI=1S/C11H17NO4.ClH/c1-3-7-15-10(13)6-5-9(12)11(14)16-8-4-2;/h3-4,9H,1-2,5-8,12H2;1H/t9-;/m0./s1
InChIKey
KJPKKZRNVXKKBV-FVGYRXGTSA-N
Synonyms
L-GlutaMic acid, di-2-propenyl ester, hydrochloride
(S)-diallyl 2-aminopentanedioate hydrochloride
L-Glutamic acid diallyl ester (hydrochloride)
bis(prop-2-enyl) (2S)-2-aminopentanedioate;hydrochloride
MFCD00270550
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
66.77
TPSA
78.62
LogP / Solubility
WLOGP
0.97
MLOGP
0.86
XLogP3
0.97
Consensus LogP
0.93
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-3.64
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
Customers Also Viewed
-
![CAS 1128133-41-4 tert-Butyl 7-broMospiro[indoline-3,4′-piperidine]-1′-carboxylate molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
tert-Butyl 7-broMospiro[indoline-3,4′-piperidine]-1′-carboxylate
- CAS RN: 1128133-41-4
- Product Code: SSC-013123
-
tert-Butyl 5-methoxy-1,2-dihydrospiro[indole-3,4′-piperidine]-1′-carboxylate
- CAS RN: 1128137-43-8
- Product Code: starshine_CAS1128137-43-8
- Purity/Analytical method: >99.0%
-
tert-Butyl 5-(trifluoromethyl)-1,2-dihydrospiro[indole-3,4′-piperidine]-1′-carboxylate
- CAS RN: 1128150-05-9
- Product Code: starshine_CAS1128150-05-9
- Purity/Analytical method: >99.0%
-
Dynole 34-2
- CAS RN: 1128165-88-7
- Product Code: starshine_CAS1128165-88-7
- Purity/Analytical method: >99.0%
-
-
Fmoc-L-Lys(Stearoyl)-OH
- CAS RN: 1128181-25-8
- Product Code: starshine_CAS1128181-25-8
- Purity/Analytical method: >99.0%
![CAS 1128133-41-4 tert-Butyl 7-broMospiro[indoline-3,4′-piperidine]-1′-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1128133-41-4.gif)
![CAS 1128137-43-8 tert-Butyl 5-methoxy-1,2-dihydrospiro[indole-3,4′-piperidine]-1′-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1128137-43-8.gif)
![CAS 1128150-05-9 tert-Butyl 5-(trifluoromethyl)-1,2-dihydrospiro[indole-3,4′-piperidine]-1′-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1128150-05-9.gif)
