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CAS 19547-88-7 N,S-DIACETYL-L-CYSTEINE METHYL ESTER molecular structure lightbox
CAS RN: 19547-88-7

N,S-DIACETYL-L-CYSTEINE METHYL ESTER

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  • Product code: starshine_CAS19547-88-7
  • Purity/Analytical Methods: >99.0%
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19547-88-7 / methyl (2R)-2-acetamido-3-acetylsulfanylpropanoate

Standard CAS: 19547-88-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19547-88-7
Multi CAS
No
Molecular Formula
C8H13NO4S
Molecular Weight
219.260000
Exact Mass
219.056529
SMILES
CC(=O)N[C@@H](CSC(=O)C)C(=O)OC
InChI
InChI=1S/C8H13NO4S/c1-5(10)9-7(8(12)13-3)4-14-6(2)11/h7H,4H2,1-3H3,(H,9,10)/t7-/m0/s1
InChIKey
AIDHMQPGKCFCHV-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
52.76
TPSA
72.47

LogP / Solubility

WLOGP
-0.06
MLOGP
-0.05
XLogP3
-0.1
Consensus LogP
-0.07
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
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)
-4.1

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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