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CAS 115545-85-2 METHYL (2S)-2-AMINO-3-[(TRIPHENYLMETHYL)SULFANYL]PROPANOATE molecular structure lightbox
CAS RN: 115545-85-2

METHYL (2S)-2-AMINO-3-[(TRIPHENYLMETHYL)SULFANYL]PROPANOATE

Product Availability

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250428 100mg In stock Shanghai, Guangdong Inquiry
Batchno.20250710 250mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-015307
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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 115545-85-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

115545-85-2 / methyl (2S)-2-amino-3-tritylsulfanylpropanoate

C23H23NO2S | SCHEMBL9137501 | methyl 2-amino-3-tritylsulfanyl-propanoate

Standard CAS: 115545-85-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115545-85-2
Multi CAS
Yes
Molecular Formula
C23H23NO2S
Molecular Weight
377.500000
Exact Mass
377.144950
SMILES
COC(=O)[C@@H](CSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)N
InChI
InChI=1S/C23H23NO2S/c1-26-22(25)21(24)17-27-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17,24H2,1H3/t21-/m1/s1
InChIKey
DXUZZMIANHJYIU-OAQYLSRUSA-N
Synonyms
C23H23NO2S SCHEMBL9137501 methyl 2-amino-3-tritylsulfanyl-propanoate

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
111.66
TPSA
52.32

LogP / Solubility

WLOGP
4.21
MLOGP
3.73
XLogP3
4.6
Consensus LogP
4.18
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.03

Drug-likeness / Medicinal Chemistry

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

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