CAS RN: 1079950-07-4
N,N’-Diacetyl-L-cystine Bis(tert-Butyl) Diester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250225 | 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1079950-07-4
- Purity/Analytical Methods: >99.0%
1079950-07-4 / tert-butyl (2S)-2-acetamido-3-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]disulfanyl]propanoate
N,N'-Diacetyl-L-cystine Bis(tert-Butyl) Diester | Di-tert-butyl N,N'-diacetyl-D-cystinate | tert-butyl (2S)-2-acetamido-3-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]disulfanyl]propanoate
Basic Information
CAS
1079950-07-4
Multi CAS
Yes
Molecular Formula
C18H32N2O6S2
Molecular Weight
436.600000
Exact Mass
436.170179
SMILES
CC(=O)N[C@H](CSSC[C@H](C(=O)OC(C)(C)C)NC(=O)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C18H32N2O6S2/c1-11(21)19-13(15(23)25-17(3,4)5)9-27-28-10-14(20-12(2)22)16(24)26-18(6,7)8/h13-14H,9-10H2,1-8H3,(H,19,21)(H,20,22)/t13-,14-/m1/s1
InChIKey
CJMDURFWZHENFZ-ZIAGYGMSSA-N
Synonyms
N,N'-Diacetyl-L-cystine Bis(tert-Butyl) Diester
Di-tert-butyl N,N'-diacetyl-D-cystinate
tert-butyl (2S)-2-acetamido-3-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]disulfanyl]propanoate
DTXSID80747587
N,N inverted exclamation mark -Diacetyl-L-cystine Bis(tert-Butyl) Diester
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.78
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
2
Molar refractivity
111.82
TPSA
110.8
LogP / Solubility
WLOGP
2.06
MLOGP
1.84
XLogP3
2.2
Consensus LogP
2.03
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
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)
-3.92
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
3.5
