![CAS 120330-93-0 N-[(-)-JASMONOYL]-(S)-ISOLEUCINE (JaIle) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/120330-93-0.gif)
CAS RN: 120330-93-0
N-[(-)-JASMONOYL]-(S)-ISOLEUCINE (JaIle)
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS120330-93-0
- Purity/Analytical Methods: >99.0%
120330-93-0 / (2S,3S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoic acid
(3R,7R)-JA-Ile | Jasmonic acid isoleucine conjugate | N-[2-[(1R,2R)-3-oxo-2-(2Z)-2-penten-1-ylcyclopentyl]acetyl]-L-isoleucine,N-[2-[(1S,2S)-3-oxo-2-(2Z)-2-penten-1-ylcyclopentyl]acetyl]-L-isoleucine
Basic Information
CAS
120330-93-0
Multi CAS
Yes
Molecular Formula
C18H29NO4
Molecular Weight
323.400000
Exact Mass
323.209658
SMILES
CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)O
InChI
InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13+,14+,17-/m0/s1
InChIKey
IBZYPBGPOGJMBF-QRHMYKSGSA-N
Synonyms
(3R,7R)-JA-Ile
Jasmonic acid isoleucine conjugate
N-[2-[(1R,2R)-3-oxo-2-(2Z)-2-penten-1-ylcyclopentyl]acetyl]-L-isoleucine,N-[2-[(1S,2S)-3-oxo-2-(2Z)-2-penten-1-ylcyclopentyl]acetyl]-L-isoleucine
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.72
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
88.91
TPSA
83.47
LogP / Solubility
WLOGP
2.94
MLOGP
2.61
XLogP3
2.7
Consensus LogP
2.75
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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