3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid

CAS No.：

Cat. No.: SC251058

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Product Name :3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid

Cat. No.: :SC251058

Purity / Specification :—

CAS No. :200133-16-0

MDL No. :MFCD28966608

Molecular Formula :C₂₁H₂₉NO₁₁

LogP :-0.60

Molecular Weight :471.46

TPSA :178.0

Category :CDMO

HSN Code :—

SMILES Code :O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)OCc1ccccc1

Melting Point :—

InChI Key : :NQLURFNELQYXEY-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

✗ FAIL

MW ≤ 500 Da✓ 471.5 Da

LogP ≤ 5✓ -0.60

HBD ≤ 5✓ 4

HBA ≤ 10✗ 11

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

29/100

Fragment / low drug-likeness

Predicted LogP

-0.60log units

Hydrophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 178.0Å² · 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.