CAS RN: 1956437-69-6
2-((tert-butoxycarbonyl)amino)-2-(4,4-difluorocyclohexyl)acetic acid compound with acetic acid (1:1)
- Product code: SSC-092552
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 |
1956437-69-6 / (2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Basic Information
CAS
1956437-69-6
Multi CAS
No
Molecular Formula
C13H21F2NO4
Molecular Weight
293.310000
Exact Mass
293.143864
SMILES
CC(C)(C)OC(=O)N[C@H](C1CCC(CC1)(F)F)C(=O)O
InChI
InChI=1S/C13H21F2NO4/c1-12(2,3)20-11(19)16-9(10(17)18)8-4-6-13(14,15)7-5-8/h8-9H,4-7H2,1-3H3,(H,16,19)(H,17,18)/t9-/m1/s1
InChIKey
JALIUBZVGPQDJB-SECBINFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.85
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.7
TPSA
75.63
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
2.7
Consensus LogP
2.65
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly 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
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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