(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid
CAS No.：
Cat. No.: SC251642
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Product Name :(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid
Cat. No.: :SC251642
Purity / Specification :—
CAS No. :29393-20-2
MDL No. :—
Molecular Formula :C13H20N2O5
LogP :-3.40
Molecular Weight :284.31
TPSA :122.0
Category :Drug Discovery
HSN Code :—
SMILES Code :COC(=O)[C@H](CC1CCC(=O)[C@@H]2O[C@H]12)NC(=O)[C@H](C)N
Melting Point :—
InChI Key : :QFJRECQIKSEZHL-BLMTWNSRSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 284.3 Da
LogP ≤ 5✓ -3.40
HBD ≤ 5✓ 3
HBA ≤ 10✓ 6
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i50/100
Fragment / low drug-likeness
Predicted LogP
i-3.40log units
Hydrophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS− unlikely
TPSA 122.0Ų · 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.