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CAS 1850380-77-6 S-isopropyl (S)-2-((tert-butoxycarbonyl)amino)propanethioate molecular structure lightbox
CAS RN: 1850380-77-6

S-isopropyl (S)-2-((tert-butoxycarbonyl)amino)propanethioate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260410 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1850380-77-6
  • Purity/Analytical Methods: >99.0%
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1850380-77-6 / S-propan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

Standard CAS: 1850380-77-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1850380-77-6
Multi CAS
No
Molecular Formula
C11H21NO3S
Molecular Weight
247.360000
Exact Mass
247.124215
SMILES
C[C@@H](C(=O)SC(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H21NO3S/c1-7(2)16-9(13)8(3)12-10(14)15-11(4,5)6/h7-8H,1-6H3,(H,12,14)/t8-/m0/s1
InChIKey
CTWRMZPOOHRGFV-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.57
TPSA
55.4

LogP / Solubility

WLOGP
2.57
MLOGP
2.27
XLogP3
2.6
Consensus LogP
2.48
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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