CAS RN: 1234491-75-8
neopentyl (tert-butoxycarbonyl)-L-alaninate, 97%(HPLC)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260306 | 200mg / 500mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINL926712
1234491-75-8 / 2,2-dimethylpropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Basic Information
CAS
1234491-75-8
Multi CAS
No
Molecular Formula
C13H25NO4
Molecular Weight
259.340000
Exact Mass
259.178358
SMILES
C[C@@H](C(=O)OCC(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H25NO4/c1-9(10(15)17-8-12(2,3)4)14-11(16)18-13(5,6)7/h9H,8H2,1-7H3,(H,14,16)/t9-/m0/s1
InChIKey
KFOAAJOHDIGJRA-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.25
TPSA
64.63
LogP / Solubility
WLOGP
2.49
MLOGP
2.2
XLogP3
3
Consensus LogP
2.56
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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