2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid

CAS No.：

Cat. No.: SC25887

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Product Name :2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid

Cat. No.: :SC25887

Purity / Specification :—

CAS No. :936691-36-0

MDL No. :—

Molecular Formula :C₁₈H₂₈N₂O₆S

LogP :3.20

Molecular Weight :400.49

TPSA :134.0

Category :API Intermediates

HSN Code :—

SMILES Code :CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(C(=O)O)cs1

Melting Point :—

InChI Key : :ZDUQJTVUWQHXBF-ZIAGYGMSSA-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✓ 400.5 Da

LogP ≤ 5✓ 3.20

HBD ≤ 5✓ 1

HBA ≤ 10✓ 8

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

65/100

Moderate — typical building block

Predicted LogP

3.20log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 134.0Å² · 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.