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CAS 124529-02-8 I-BUT-CYS-OH molecular structure lightbox
CAS RN: 124529-02-8

I-BUT-CYS-OH

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250310 250mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS124529-02-8
  • Purity/Analytical Methods: >99.0%
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124529-02-8 / (2R)-2-(2-methylpropanoylamino)-3-sulfanylpropanoic acid

Standard CAS: 124529-02-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
124529-02-8
Multi CAS
No
Molecular Formula
C7H13NO3S
Molecular Weight
191.250000
Exact Mass
191.061614
SMILES
CC(C)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C7H13NO3S/c1-4(2)6(9)8-5(3-12)7(10)11/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKey
BWBQXMAXLAHHTK-YFKPBYRVSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
48.26
TPSA
66.4

LogP / Solubility

WLOGP
0.14
MLOGP
0.12
XLogP3
0.5
Consensus LogP
0.25
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
Class (SILICOS-IT)
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)
-3.79

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 3 of 3 companies. For more detailed information, please visit ECHA C&L website.

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