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CAS 148017-44-1 (2s,4s)-1-t-butoxycarbonyl-2-(N-T-butoxycarbonyl-N-sulfamoylamino)methyl-4-mercapto-pyrrolidine molecular structure lightbox
CAS RN: 148017-44-1

(2s,4s)-1-t-butoxycarbonyl-2-(N-T-butoxycarbonyl-N-sulfamoylamino)methyl-4-mercapto-pyrrolidine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250428 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS148017-44-1
  • Purity/Analytical Methods: >99.0%
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148017-44-1 / tert-butyl (2S,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

Standard CAS: 148017-44-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148017-44-1
Multi CAS
No
Molecular Formula
C15H29N3O6S2
Molecular Weight
411.500000
Exact Mass
411.149778
SMILES
CC(C)(C)OC(=O)N1C[C@H](C[C@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)N)S
InChI
InChI=1S/C15H29N3O6S2/c1-14(2,3)23-12(19)17-9-11(25)7-10(17)8-18(26(16,21)22)13(20)24-15(4,5)6/h10-11,25H,7-9H2,1-6H3,(H2,16,21,22)/t10-,11-/m0/s1
InChIKey
JQXFEQZHDMPMJE-QWRGUYRKSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.87
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
100.17
TPSA
119.24

LogP / Solubility

WLOGP
1.73
MLOGP
1.55
XLogP3
1.4
Consensus LogP
1.56
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.13
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)
-4

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
3.5

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