CAS RN: 1335316-40-9
(2S,5S)-1-((methoxycarbonyl)-L-valyl)-5-methylpyrrolidine-2-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250920 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1335316-40-9
- Purity/Analytical Methods: >99.0%
1335316-40-9 / (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid
Basic Information
CAS
1335316-40-9
Multi CAS
No
Molecular Formula
C13H22N2O5
Molecular Weight
286.320000
Exact Mass
286.152872
SMILES
C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C(=O)O
InChI
InChI=1S/C13H22N2O5/c1-7(2)10(14-13(19)20-4)11(16)15-8(3)5-6-9(15)12(17)18/h7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t8-,9-,10-/m0/s1
InChIKey
PNAXKGVRCAXIJK-GUBZILKMSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.77
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
71.13
TPSA
95.94
LogP / Solubility
WLOGP
0.83
MLOGP
0.74
XLogP3
1.4
Consensus LogP
0.99
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-3.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 4 of 4 companies. For more detailed information, please visit ECHA C&L website.
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