CAS RN: 331730-11-1
Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)amino)-5-phenylpent-4-enoate
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.20250315 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LIND900850
331730-11-1 / N-cyclohexylcyclohexanamine;(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoic acid
Basic Information
CAS
331730-11-1
Multi CAS
Yes
Molecular Formula
C28H44N2O4
Molecular Weight
472.700000
Exact Mass
472.330108
InChI
InChI=1S/C16H21NO4.C12H23N/c1-16(2,3)21-15(20)17-13(14(18)19)11-7-10-12-8-5-4-6-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-10,13H,11H2,1-3H3,(H,17,20)(H,18,19);11-13H,1-10H2/b10-7+;/t13-;/m0./s1
InChIKey
XFECITMZVLWAJB-LIGCKOFKSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
137.77
TPSA
87.66
LogP / Solubility
WLOGP
6.31
MLOGP
5.58
XLogP3
6.31
Consensus LogP
6.07
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-7.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.81
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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