CAS RN: 6667-60-3
3-Methylaspartic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS6667-60-3
- Purity/Analytical Methods: >99.0%
6667-60-3 / 2-amino-3-methylbutanedioic acid
Basic Information
CAS
6667-60-3
Multi CAS
Yes
Molecular Formula
C5H9NO4
Molecular Weight
147.130000
Exact Mass
147.053158
InChI
InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)
InChIKey
LXRUAYBIUSUULX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
32.41
TPSA
100.62
LogP / Solubility
WLOGP
-0.88
MLOGP
-0.78
XLogP3
-3.3
Consensus LogP
-1.65
Class (ESOL)
Highly soluble
Log S (Ali)
-0.13
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.25
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)
-4.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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