CAS RN: 80154-63-8
(2S)-2-(3-methylbutanoylamino)pentanedioic acid
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS80154-63-8
- Purity/Analytical Methods: >99.0%
80154-63-8 / (2S)-2-(3-methylbutanoylamino)pentanedioic acid
Basic Information
CAS
80154-63-8
Multi CAS
Yes
Molecular Formula
C10H17NO5
Molecular Weight
231.250000
Exact Mass
231.110673
InChI
InChI=1S/C10H17NO5/c1-6(2)5-8(12)11-7(10(15)16)3-4-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChIKey
HCVIJONZMYVLAW-ZETCQYMHSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.7
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
3
Molar refractivity
55.89
TPSA
103.7
LogP / Solubility
WLOGP
0.47
MLOGP
0.41
XLogP3
-0.6
Consensus LogP
0.09
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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