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CAS RN: 1417789-33-3
4-((S)-2-BenzyloxycarbonylaMino-3-Methyl-butyrylaMino)-piperidine-1-carboxylic acid tert-butyl ester
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.20250311 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1417789-33-3
- Purity/Analytical Methods: >99.0%
1417789-33-3 / tert-butyl 4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]piperidine-1-carboxylate
Basic Information
CAS
1417789-33-3
Multi CAS
No
Molecular Formula
C23H35N3O5
Molecular Weight
433.500000
Exact Mass
433.257671
SMILES
CC(C)[C@@H](C(=O)NC1CCN(CC1)C(=O)OC(C)(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C23H35N3O5/c1-16(2)19(25-21(28)30-15-17-9-7-6-8-10-17)20(27)24-18-11-13-26(14-12-18)22(29)31-23(3,4)5/h6-10,16,18-19H,11-15H2,1-5H3,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKey
JFLVYLUYGNOFGT-IBGZPJMESA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
117.36
TPSA
96.97
LogP / Solubility
WLOGP
3.45
MLOGP
3.07
XLogP3
3.6
Consensus LogP
3.37
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
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)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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