CAS RN: 1166394-93-9
(S)-tert-butyl 2-(6-(benzyloxy)-2-(tert-butoxycarbonylaMino)hexyloxy)acetate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250213 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1166394-93-9
- Purity/Analytical Methods: >99.0%
1166394-93-9 / tert-butyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
SCHEMBL13040197 | tert-butyl 2-[6-benzyloxy-2-(tert-butoxycarbonylamino)hexoxy]acetate
Basic Information
CAS
1166394-93-9
Multi CAS
Yes
Molecular Formula
C24H39NO6
Molecular Weight
437.600000
Exact Mass
437.277738
SMILES
CC(C)(C)OC(=O)COC[C@H](CCCCOCC1=CC=CC=C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C24H39NO6/c1-23(2,3)30-21(26)18-29-17-20(25-22(27)31-24(4,5)6)14-10-11-15-28-16-19-12-8-7-9-13-19/h7-9,12-13,20H,10-11,14-18H2,1-6H3,(H,25,27)/t20-/m0/s1
InChIKey
XXJJXELUSPCASI-FQEVSTJZSA-N
Synonyms
SCHEMBL13040197
tert-butyl 2-[6-benzyloxy-2-(tert-butoxycarbonylamino)hexoxy]acetate
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
1
Molar refractivity
119.77
TPSA
83.09
LogP / Solubility
WLOGP
4.63
MLOGP
4.1
XLogP3
4.2
Consensus LogP
4.31
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
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)
-2.11
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
3
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