Methyl (2S)-2-amino-3-thiophen-2-ylpropanoate

CAS No.：

Cat. No.: SC24726

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Product Name :Methyl (2S)-2-amino-3-thiophen-2-ylpropanoate

Cat. No.: :SC24726

Purity / Specification :—

CAS No. :146684-57-3

MDL No. :—

Molecular Formula :C₈H₁₁NO₂S

LogP :0.90

Molecular Weight :185.24

TPSA :80.6

Category :Building Blocks

HSN Code :—

SMILES Code :COC(=O)[C@@H](N)Cc1cccs1

Melting Point :—

InChI Key : :PNFKFTGEDLBMPB-ZETCQYMHSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 185.2 Da

LogP ≤ 5✓ 0.90

HBD ≤ 5✓ 1

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

70/100

Good drug-like profile

Predicted LogP

0.90log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 80.6Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.