CAS RN: 51926-51-3
H-PRO-ILE-OH
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS51926-51-3
- Purity/Analytical Methods: >99.0%
51926-51-3 / (2S,3R)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
Basic Information
CAS
51926-51-3
Multi CAS
Yes
Molecular Formula
C11H20N2O3
Molecular Weight
228.290000
Exact Mass
228.147393
InChI
InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1
InChIKey
OCYROESYHWUPBP-CIUDSAMLSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
60.05
TPSA
78.43
LogP / Solubility
WLOGP
0.35
MLOGP
0.31
XLogP3
-2.6
Consensus LogP
-0.65
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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