CAS RN: 2488-18-8
BOC-MET-ONP
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.20250119 | 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS2488-18-8
- Purity/Analytical Methods: >99.0%
2488-18-8 / (4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
Basic Information
CAS
2488-18-8
Multi CAS
No
Molecular Formula
C16H22N2O6S
Molecular Weight
370.400000
Exact Mass
370.119858
SMILES
CC(C)(C)OC(=O)NC(CCSC)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C16H22N2O6S/c1-16(2,3)24-15(20)17-13(9-10-25-4)14(19)23-12-7-5-11(6-8-12)18(21)22/h5-8,13H,9-10H2,1-4H3,(H,17,20)
InChIKey
KSFQSYDCSRCMIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
94.89
TPSA
107.77
LogP / Solubility
WLOGP
3.15
MLOGP
2.79
XLogP3
3.3
Consensus LogP
3.08
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
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
Yes
Log Kp (skin permeation)
-2.75
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
3
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