CAS RN: 1807503-91-8
2-(t-Butoxycarbonylamido)-1,3-bis (t-butoxycarbonylethoxy)propane
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250426 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1807503-91-8
- Purity/Analytical Methods: >99.0%
1807503-91-8 / tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate
Basic Information
CAS
1807503-91-8
Multi CAS
No
Molecular Formula
C22H41NO8
Molecular Weight
447.600000
Exact Mass
447.283217
SMILES
CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C22H41NO8/c1-20(2,3)29-17(24)10-12-27-14-16(23-19(26)31-22(7,8)9)15-28-13-11-18(25)30-21(4,5)6/h16H,10-15H2,1-9H3,(H,23,26)
InChIKey
AGLASZLADDHYAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.86
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
1
Molar refractivity
115.72
TPSA
109.39
LogP / Solubility
WLOGP
3.38
MLOGP
3
XLogP3
2.3
Consensus LogP
2.89
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.69
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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