CAS RN: 1228551-85-6
3-((((9H-Fluoren-9-Yl)Methoxy)Carbonyl)Amino)-1-(Tert-Butoxycarbonyl)Pyrrolidine-3-Carboxylic Acid(WXC02584)
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.20250529 | 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1228551-85-6
- Purity/Analytical Methods: >99.0%
1228551-85-6 / 3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
Basic Information
CAS
1228551-85-6
Multi CAS
No
Molecular Formula
C25H28N2O6
Molecular Weight
452.500000
Exact Mass
452.194737
SMILES
CC(C)(C)OC(=O)N1CCC(C1)(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C25H28N2O6/c1-24(2,3)33-23(31)27-13-12-25(15-27,21(28)29)26-22(30)32-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20H,12-15H2,1-3H3,(H,26,30)(H,28,29)
InChIKey
HBGXFNDIESDQNB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
121
TPSA
105.17
LogP / Solubility
WLOGP
3.99
MLOGP
3.54
XLogP3
3.5
Consensus LogP
3.68
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.39
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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