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CAS 202477-59-6 (2S,4R)-1-BOC-4-METHANESULFONYLOXY-PROLINE molecular structure lightbox
CAS RN: 202477-59-6

(2S,4R)-1-BOC-4-METHANESULFONYLOXY-PROLINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260126 100mg / 250mg / 1g / 5g / 10g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS202477-59-6
  • Purity/Analytical Methods: >99.0%
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202477-59-6 / (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid

Standard CAS: 202477-59-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
202477-59-6
Multi CAS
No
Molecular Formula
C11H19NO7S
Molecular Weight
309.340000
Exact Mass
309.088223
SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)OS(=O)(=O)C
InChI
InChI=1S/C11H19NO7S/c1-11(2,3)18-10(15)12-6-7(19-20(4,16)17)5-8(12)9(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)/t7-,8+/m1/s1
InChIKey
OGGZSVXCHFNXKA-SFYZADRCSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.82
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
68.7
TPSA
110.21

LogP / Solubility

WLOGP
0.43
MLOGP
0.39
XLogP3
0.4
Consensus LogP
0.41
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-4.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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