CAS RN: 1464137-23-2
(S)-Benzyl 2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-cyanopropanoate
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.20260220 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1464137-23-2
- Purity/Analytical Methods: >99.0%
1464137-23-2 / benzyl (2S)-3-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
Basic Information
CAS
1464137-23-2
Multi CAS
No
Molecular Formula
C26H22N2O4
Molecular Weight
426.500000
Exact Mass
426.157957
SMILES
C1=CC=C(C=C1)COC(=O)[C@H](CC#N)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C26H22N2O4/c27-15-14-24(25(29)31-16-18-8-2-1-3-9-18)28-26(30)32-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14,16-17H2,(H,28,30)/t24-/m0/s1
InChIKey
UPUHOZJQHUIMOV-DEOSSOPVSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
118.46
TPSA
88.42
LogP / Solubility
WLOGP
4.55
MLOGP
4.03
XLogP3
4.2
Consensus LogP
4.26
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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