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

CAS No.：

Cat. No.: SC25941

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

Cat. No.: :SC25941

Purity / Specification :—

CAS No. :71749-02-5

MDL No. :MFCD0345403

Molecular Formula :C₁₂H₁₇ClN₂O₄

LogP :0.83

Molecular Weight :288.73

TPSA :90.7

Category :API Intermediates

HSN Code :—

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

Melting Point :—

InChI Key : :SWVHIRLJXPQBCI-PPHPATTJSA-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✓ 288.7 Da

LogP ≤ 5✓ 0.83

HBD ≤ 5✓ 3

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

78/100

Good drug-like profile

Predicted LogP

0.83log 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.