CAS RN: 122456-82-0
(S)-Ethyl 2-amino-6-((tert-butoxycarbonyl)amino)hexanoate hydrochloride
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260606 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINS900358
122456-82-0 / ethyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
Basic Information
CAS
122456-82-0
Multi CAS
No
Molecular Formula
C13H27ClN2O4
Molecular Weight
310.820000
Exact Mass
310.165935
SMILES
CCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N.Cl
InChI
InChI=1S/C13H26N2O4.ClH/c1-5-18-11(16)10(14)8-6-7-9-15-12(17)19-13(2,3)4;/h10H,5-9,14H2,1-4H3,(H,15,17);1H/t10-;/m0./s1
InChIKey
SCOLDMVDYLWBST-PPHPATTJSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.85
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
79.94
TPSA
90.65
LogP / Solubility
WLOGP
1.99
MLOGP
1.77
XLogP3
1.99
Consensus LogP
1.92
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
