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CAS 161512-71-6 N-Acetyl-S-benzyl-D-cysteine molecular structure lightbox
CAS RN: 161512-71-6

N-Acetyl-S-benzyl-D-cysteine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250816 10mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: ICTA0740
  • Purity/Analytical Methods: >98.0%(HPLC)
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161512-71-6 / (2S)-2-acetamido-3-benzylsulfanylpropanoic acid

Standard CAS: 161512-71-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161512-71-6
Multi CAS
No
Molecular Formula
C12H15NO3S
Molecular Weight
253.320000
Exact Mass
253.077265
SMILES
CC(=O)N[C@H](CSCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m1/s1
InChIKey
BJUXDERNWYKSIQ-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.84
TPSA
66.4

LogP / Solubility

WLOGP
1.51
MLOGP
1.33
XLogP3
1.3
Consensus LogP
1.38
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

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

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