Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

C₂₆H₃₀FN₃O₃ — CID 135142057

About Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 135142057) has the molecular formula C₂₆H₃₀FN₃O₃ and a molecular weight of 451.54 g/mol. Its IUPAC name is benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

• Compound Name: Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
• PubChem CID: 135142057
• Molecular Formula: C₂₆H₃₀FN₃O₃
• Molecular Weight: 451.54 g/mol
• Exact Mass: 451.23
• IUPAC Name: benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
• SMILES: CCN(N)c1ccc(C(CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c(F)c1N
• InChI: InChI=1S/C26H30FN3O3/c1-3-30(29)23-12-11-21(25(27)26(23)28)22(19-10-9-17(2)20(13-19)15-31)14-24(32)33-16-18-7-5-4-6-8-18/h4-13,22,31H,3,14-16,28-29H2,1-2H3
• InChIKey: LEPMYWREJKEDEH-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 101.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.54
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?

The IUPAC name of Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 135142057) is benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

What is the SMILES notation for Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?

The canonical SMILES for Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is CCN(N)c1ccc(C(CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c(F)c1N.

What is the InChIKey of Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?

The InChIKey is LEPMYWREJKEDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-3-30(29)23-12-11-21(25(27)26(23)28)22(19-10-9-17(2)20(13-19)15-31)14-24(32)33-16-18-7-5-4-6-8-18/h4-13,22,31H,3,14-16,28-29H2,1-2H3.

What are the key properties of Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?

Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 451.54 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 135142057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135142057 — identifiers, structure, computed properties (public domain)

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