Methyl (2S)-2-amino-3-(phenylmethoxycarbonylamino)propanoate

CAS No.：

Cat. No.: SC25940

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Product Name :Methyl (2S)-2-amino-3-(phenylmethoxycarbonylamino)propanoate

Cat. No.: :SC25940

Purity / Specification :—

CAS No. :87768-65-8

MDL No. :NA

Molecular Formula :C₁₂H₁₆N₂O₄

LogP :0.50

Molecular Weight :252.27

TPSA :90.7

Category :API Intermediates

HSN Code :—

SMILES Code :COC(=O)[C@@H](N)CNC(=O)OCc1ccccc1

Melting Point :—

InChI Key : :NXZYGUGYCBEXAB-JTQLQIEISA-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✓ 252.3 Da

LogP ≤ 5✓ 0.50

HBD ≤ 5✓ 2

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

72/100

Good drug-like profile

Predicted LogP

0.50log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 90.7Å² · 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.