CAS RN: 131685-10-4
N-Acetyl-d3-S-(N-methylcarbamoyl)-L-cysteine
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.20260210 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS131685-10-4
- Purity/Analytical Methods: >99.0%
131685-10-4 / (2R)-3-(methylcarbamoylsulfanyl)-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
Basic Information
CAS
131685-10-4
Multi CAS
No
Molecular Formula
C7H12N2O4S
Molecular Weight
223.270000
Exact Mass
223.070608
SMILES
[2H]C([2H])([2H])C(=O)N[C@@H](CSC(=O)NC)C(=O)O
InChI
InChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1/i1D3
InChIKey
MXRPNYMMDLFYDL-MQBGRFPLSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
52.15
TPSA
95.5
LogP / Solubility
WLOGP
-0.35
MLOGP
-0.31
XLogP3
-0.6
Consensus LogP
-0.42
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-4.31
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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