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CAS 140842-91-7 BOC-CYS(MBZL)-OSU molecular structure lightbox
CAS RN: 140842-91-7

BOC-CYS(MBZL)-OSU

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251201 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS140842-91-7
  • Purity/Analytical Methods: >99.0%
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140842-91-7 / (2,5-dioxopyrrolidin-1-yl) (2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Standard CAS: 140842-91-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140842-91-7
Multi CAS
No
Molecular Formula
C20H26N2O6S
Molecular Weight
422.500000
Exact Mass
422.151158
SMILES
CC1=CC=C(C=C1)CSC[C@@H](C(=O)ON2C(=O)CCC2=O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C20H26N2O6S/c1-13-5-7-14(8-6-13)11-29-12-15(21-19(26)27-20(2,3)4)18(25)28-22-16(23)9-10-17(22)24/h5-8,15H,9-12H2,1-4H3,(H,21,26)/t15-/m0/s1
InChIKey
JMTFQOBMHSNDOP-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
107.68
TPSA
102.01

LogP / Solubility

WLOGP
2.73
MLOGP
2.43
XLogP3
2.5
Consensus LogP
2.55
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
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)
-3.36

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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