(2S)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid

CAS No.：

Cat. No.: SC25942

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Product Name :(2S)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid

Cat. No.: :SC25942

Purity / Specification :—

CAS No. :160885-24-5

MDL No. :MFCD0806400

Molecular Formula :C₁₈H₂₀N₂O₄

LogP :-0.10

Molecular Weight :328.37

TPSA :87.7

Category :API Intermediates

HSN Code :—

SMILES Code :O=C(N[C@@H](CNCc1ccccc1)C(=O)O)OCc1ccccc1

Melting Point :—

InChI Key : :OAHOFSCUNXESMA-INIZCTEOSA-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✓ 328.4 Da

LogP ≤ 5✓ -0.10

HBD ≤ 5✓ 3

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

73/100

Good drug-like profile

Predicted LogP

-0.10log units

Hydrophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 87.7Å² · 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.