CAS RN: 419563-22-7
(1S,4R)-Methyl 4-aminocyclopent-2-enecarboxylate (2R,3R)-2,3-dihydroxysuccinate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251010 | 50mg / 250mg / 1g / 10g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINS931356
419563-22-7 / (2R,3R)-2,3-dihydroxybutanedioic acid;methyl (1S,4R)-4-aminocyclopent-2-ene-1-carboxylate
Basic Information
CAS
419563-22-7
Multi CAS
Yes
Molecular Formula
C11H17NO8
Molecular Weight
291.250000
Exact Mass
291.095417
InChI
InChI=1S/C7H11NO2.C4H6O6/c1-10-7(9)5-2-3-6(8)4-5;5-1(3(7)8)2(6)4(9)10/h2-3,5-6H,4,8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t5-,6+;1-,2-/m11/s1
InChIKey
XSEHIOOHMZAFCV-IBSOYGIKSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
5
Molar refractivity
64.52
TPSA
167.38
LogP / Solubility
WLOGP
-2.06
MLOGP
-1.8
XLogP3
-2.06
Consensus LogP
-1.97
Log S (ESOL)
-0.08
Class (ESOL)
Very soluble
Log S (Ali)
-0.46
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.32
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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