![CAS 1331889-45-2 N-Acetyl-S-[3-acetaMino-6-hydroxphenyl]cysteine-d5 Allyl Ester (Major) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1331889-45-2.gif)
CAS RN: 1331889-45-2
N-Acetyl-S-[3-acetaMino-6-hydroxphenyl]cysteine-d5 Allyl Ester (Major)
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.20260516 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1331889-45-2
- Purity/Analytical Methods: >99.0%
1331889-45-2 / prop-2-enyl (2R)-2-acetamido-3-[2,4-dideuterio-6-hydroxy-3-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoate
Basic Information
CAS
1331889-45-2
Multi CAS
No
Molecular Formula
C16H20N2O5S
Molecular Weight
357.400000
Exact Mass
357.140677
SMILES
[2H]C1=CC(=C(C(=C1NC(=O)C([2H])([2H])[2H])[2H])SC[C@@H](C(=O)OCC=C)NC(=O)C)O
InChI
InChI=1S/C16H20N2O5S/c1-4-7-23-16(22)13(18-11(3)20)9-24-15-8-12(17-10(2)19)5-6-14(15)21/h4-6,8,13,21H,1,7,9H2,2-3H3,(H,17,19)(H,18,20)/t13-/m0/s1/i2D3,5D,8D
InChIKey
DPOLTMPLLWYRSB-ZMPJHPQOSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
91.9
TPSA
104.73
LogP / Solubility
WLOGP
1.68
MLOGP
1.49
XLogP3
1.2
Consensus LogP
1.46
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-3.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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