2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid

CAS No.：

Cat. No.: SC251581

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Product Name :2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid

Cat. No.: :SC251581

Purity / Specification :—

CAS No. :1289942-66-0

MDL No. :—

Molecular Formula :C₁₂H₁₅FN₂O₃

LogP :1.50

Molecular Weight :254.26

TPSA :78.4

Category :API Impurities

HSN Code :—

SMILES Code :CNC(=O)c1ccc(NC(C)(C)C(=O)O)cc1F

Melting Point :—

InChI Key : :IAAHEGARPMZSTJ-UHFFFAOYSA-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✓ 254.3 Da

LogP ≤ 5✓ 1.50

HBD ≤ 5✓ 3

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

82/100

Good drug-like profile

Predicted LogP

1.50log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 78.4Å² · 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.