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CAS 21947-98-8 N-(tert-Butoxycarbonyl)-S-trityl-L-cysteine molecular structure lightbox
CAS RN: 21947-98-8

N-(tert-Butoxycarbonyl)-S-trityl-L-cysteine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260624 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-105553
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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: 5g, 10g, 25g, 100g
  • Available purity: ≥97%
  • 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 21947-98-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry
10g ≥97% 0 Out of Stock Hong Kong Inquiry
25g ≥97% 0 Out of Stock Hong Kong Inquiry
100g ≥97% 0 Out of Stock Beijing Inquiry

21947-98-8 / 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid

Standard CAS: 21947-98-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21947-98-8
Multi CAS
No
Molecular Formula
C27H29NO4S
Molecular Weight
463.600000
Exact Mass
463.181730
SMILES
CC(C)(C)OC(=O)NC(CSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C27H29NO4S/c1-26(2,3)32-25(31)28-23(24(29)30)19-33-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3,(H,28,31)(H,29,30)
InChIKey
JDTOWOURWBDELG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
132.46
TPSA
75.63

LogP / Solubility

WLOGP
5.69
MLOGP
5.04
XLogP3
5.9
Consensus LogP
5.54
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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