CAS RN: 1822422-91-2
3-((((9H-Fluoren-9-Yl)Methoxy)Carbonyl)Amino)-2-(((Benzyloxy)Carbonyl)Amino)Propanoic Acid
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.20250920 | 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1822422-91-2
- Purity/Analytical Methods: >99.0%
1822422-91-2 / 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
Basic Information
CAS
1822422-91-2
Multi CAS
No
Molecular Formula
C26H24N2O6
Molecular Weight
460.500000
Exact Mass
460.163436
SMILES
C1=CC=C(C=C1)COC(=O)NC(CNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI
InChI=1S/C26H24N2O6/c29-24(30)23(28-26(32)33-15-17-8-2-1-3-9-17)14-27-25(31)34-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,27,31)(H,28,32)(H,29,30)
InChIKey
MVKNXKRRMCSKJJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
124.26
TPSA
113.96
LogP / Solubility
WLOGP
3.9
MLOGP
3.47
XLogP3
3.9
Consensus LogP
3.76
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.76
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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