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CAS 1331909-69-3 N-Acetyl-S-(propyl-d7)-L-cysteine molecular structure lightbox
CAS RN: 1331909-69-3

N-Acetyl-S-(propyl-d7)-L-cysteine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251105 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1331909-69-3
  • Purity/Analytical Methods: >99.0%
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1331909-69-3 / (2R)-2-acetamido-3-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)propanoic acid

Standard CAS: 1331909-69-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1331909-69-3
Multi CAS
No
Molecular Formula
C8H15NO3S
Molecular Weight
212.320000
Exact Mass
212.121202
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])SC[C@@H](C(=O)O)NC(=O)C
InChI
InChI=1S/C8H15NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t7-/m0/s1/i1D3,3D2,4D2
InChIKey
PSOKBYBSKZWNMI-DPYIPTSLSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.86
TPSA
66.4

LogP / Solubility

WLOGP
0.72
MLOGP
0.63
XLogP3
0.7
Consensus LogP
0.68
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.31
Class (SILICOS-IT)
Moderately 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)
-3.46

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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