CAS RN: 881683-80-3
(S)-ethyl 2-(tert-butoxycarbonylamino)-5-oxonon-8-enoate
- Product code: SSC-198681
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 0 Out of Stock | Shanghai | Inquiry |
881683-80-3 / ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-8-enoate
Basic Information
CAS
881683-80-3
Multi CAS
Yes
Molecular Formula
C16H27NO5
Molecular Weight
313.390000
Exact Mass
313.188923
InChI
InChI=1S/C16H27NO5/c1-6-8-9-12(18)10-11-13(14(19)21-7-2)17-15(20)22-16(3,4)5/h6,13H,1,7-11H2,2-5H3,(H,17,20)/t13-/m0/s1
InChIKey
GJEDAZUFCSWHKI-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.69
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.46
TPSA
81.7
LogP / Solubility
WLOGP
2.76
MLOGP
2.44
XLogP3
2.3
Consensus LogP
2.5
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
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)
-2.67
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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