CAS RN: 1416134-59-2
(S)-ethyl 4-(chloromethyl)-11,11-dimethyl-9-oxo-1-phenyl-2,10-dioxa-3,8-diazadodec-3-ene-7-carboxylate
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.20260518 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1416134-59-2
- Purity/Analytical Methods: >99.0%
1416134-59-2 / ethyl (2S,5Z)-6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxyiminohexanoate
Basic Information
CAS
1416134-59-2
Multi CAS
No
Molecular Formula
C20H29ClN2O5
Molecular Weight
412.900000
Exact Mass
412.176500
SMILES
CCOC(=O)[C@H](CC/C(=N/OCC1=CC=CC=C1)/CCl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C20H29ClN2O5/c1-5-26-18(24)17(22-19(25)28-20(2,3)4)12-11-16(13-21)23-27-14-15-9-7-6-8-10-15/h6-10,17H,5,11-14H2,1-4H3,(H,22,25)/b23-16-/t17-/m0/s1
InChIKey
DUOXYKZUGOXAKA-HEQHKCQXSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
1
Molar refractivity
108.41
TPSA
86.22
LogP / Solubility
WLOGP
4.03
MLOGP
3.58
XLogP3
4
Consensus LogP
3.87
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.89
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)
-2.37
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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