![CAS 2512227-14-2 β-Alanine, N-[3-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl]-, 2,5-dioxo-1-pyrrolidinyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2512227-14-2.gif)
CAS RN: 2512227-14-2
β-Alanine, N-[3-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl]-, 2,5-dioxo-1-pyrrolidinyl ester
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- Product code: starshine_CAS2512227-14-2
- Purity/Analytical Methods: >99.0%
2512227-14-2 / (2,5-dioxopyrrolidin-1-yl) 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate
Basic Information
CAS
2512227-14-2
Multi CAS
No
Molecular Formula
C14H15N3O7
Molecular Weight
337.280000
Exact Mass
337.091000
InChI
InChI=1S/C14H15N3O7/c18-9(6-8-16-10(19)1-2-11(16)20)15-7-5-14(23)24-17-12(21)3-4-13(17)22/h1-2H,3-8H2,(H,15,18)
InChIKey
OXBWYBQHQLKBDH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
75.28
TPSA
130.16
LogP / Solubility
WLOGP
-1.58
MLOGP
-1.38
XLogP3
-2.3
Consensus LogP
-1.75
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.38
Class (SILICOS-IT)
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)
-5.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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