CAS RN: 42516-53-0
H-ILE-GLU-OH
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS42516-53-0
- Purity/Analytical Methods: >99.0%
42516-53-0 / (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanedioic acid
Basic Information
CAS
42516-53-0
Multi CAS
Yes
Molecular Formula
C11H20N2O5
Molecular Weight
260.290000
Exact Mass
260.137222
InChI
InChI=1S/C11H20N2O5/c1-3-6(2)9(12)10(16)13-7(11(17)18)4-5-8(14)15/h6-7,9H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t6-,7-,9-/m0/s1
InChIKey
KTGFOCFYOZQVRJ-ZKWXMUAHSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.73
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
63.87
TPSA
129.72
LogP / Solubility
WLOGP
-0.21
MLOGP
-0.17
XLogP3
-3.5
Consensus LogP
-1.29
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
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)
-4.45
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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![CAS 42518-42-3 2,4-Dichloro-5,6-diMethylthieno[2,3-d]pyriMidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/42518-42-3.gif)
