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CAS 1356848-13-9 N-Acetyl-S-(2-cyanocarboxyethyl)-L-cysteine-d3 Bis(dicyclohexylaMine) Salt molecular structure lightbox
CAS RN: 1356848-13-9

N-Acetyl-S-(2-cyanocarboxyethyl)-L-cysteine-d3 Bis(dicyclohexylaMine) Salt

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250519 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1356848-13-9
  • Purity/Analytical Methods: >99.0%
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1356848-13-9 / 2-[(2R)-2-[acetyl(deuterio)amino]-2-carboxylato-1,2-dideuterioethyl]sulfanyl-3-cyanopropanoate;bis(dicyclohexylazanium)

Standard CAS: 1356848-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1356848-13-9
Multi CAS
No
Molecular Formula
C33H58N4O5S
Molecular Weight
625.900000
Exact Mass
625.431622
SMILES
[2H]C([C@@]([2H])(C(=O)[O-])N([2H])C(=O)C)SC(CC#N)C(=O)[O-].C1CCC(CC1)[NH2+]C2CCCCC2.C1CCC(CC1)[NH2+]C2CCCCC2
InChI
InChI=1S/2C12H23N.C9H12N2O5S/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(12)11-6(8(13)14)4-17-7(2-3-10)9(15)16/h2*11-13H,1-10H2;6-7H,2,4H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t;;6-,7?/m..0/s1/i;;4D,6D/hD/t;;4?,6-,7?
InChIKey
XHGJHBLABSISGS-QVDGNWAZSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.88
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
3
Molar refractivity
165.44
TPSA
166.37

LogP / Solubility

WLOGP
1.44
MLOGP
1.32
XLogP3
1.44
Consensus LogP
1.4
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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