(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-isoquinolin-6-ylpropanoic acid

CAS No.：

Cat. No.: SC251284

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Product Name :(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-isoquinolin-6-ylpropanoic acid

Cat. No.: :SC251284

Purity / Specification :—

CAS No. :2892390-43-9

MDL No. :—

Molecular Formula :C₂₇H₂₂N₂O₄

LogP :4.80

Molecular Weight :438.48

TPSA :88.5

Category :CRO / Contract Research

HSN Code :—

SMILES Code :C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC5=C(C=C4)C=NC=C5)C(=O)O

Melting Point :—

InChI Key : :LXEOTNSKJFREFE-VWLOTQADSA-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✓ 438.5 Da

LogP ≤ 5✓ 4.80

HBD ≤ 5✓ 2

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

62/100

Moderate — typical building block

Predicted LogP

4.80log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 88.5Å² · 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.