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CAS 158531-43-2 Fmoc-Ala-Cys[PSI(Me,Me)Pro]-OH molecular structure lightbox
CAS RN: 158531-43-2

Fmoc-Ala-Cys[PSI(Me,Me)Pro]-OH

  • Product code: SSC-066858
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 158531-43-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

158531-43-2 / 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid

Standard CAS: 158531-43-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158531-43-2
Multi CAS
No
Molecular Formula
C24H26N2O5S
Molecular Weight
454.500000
Exact Mass
454.156243
SMILES
CC(C(=O)N1C(CSC1(C)C)C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C24H26N2O5S/c1-14(21(27)26-20(22(28)29)13-32-24(26,2)3)25-23(30)31-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,12-13H2,1-3H3,(H,25,30)(H,28,29)
InChIKey
UWQSXNJYTWZIQD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
122.47
TPSA
95.94

LogP / Solubility

WLOGP
3.68
MLOGP
3.27
XLogP3
3.8
Consensus LogP
3.58
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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