CAS RN: 125229-60-9
L-ASPARTIC ACID BIS-ALLYL ESTER P-TOLUENESULFONATE SALT
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.20250202 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS125229-60-9
- Purity/Analytical Methods: >99.0%
125229-60-9 / bis(prop-2-enyl) (2S)-2-aminobutanedioate;4-methylbenzenesulfonic acid
Basic Information
CAS
125229-60-9
Multi CAS
No
Molecular Formula
C17H23NO7S
Molecular Weight
385.400000
Exact Mass
385.119523
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C=CCOC(=O)C[C@@H](C(=O)OCC=C)N
InChI
InChI=1S/C10H15NO4.C7H8O3S/c1-3-5-14-9(12)7-8(11)10(13)15-6-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,8H,1-2,5-7,11H2;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1
InChIKey
AOWMVHRLCZAUDM-QRPNPIFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
95.9
TPSA
132.99
LogP / Solubility
WLOGP
1.4
MLOGP
1.26
XLogP3
1.4
Consensus LogP
1.35
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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