methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate

C26H43NO5 — CID 57438378

About methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate

methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate (PubChem CID 57438378) has the molecular formula C26H43NO5 and a molecular weight of 449.63 g/mol. Its IUPAC name is methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate
• PubChem CID: 57438378
• Molecular Formula: C26H43NO5
• Molecular Weight: 449.63 g/mol
• Exact Mass: 449.31
• IUPAC Name: methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate
• SMILES: CCCCCCCN(CCc1cccc(CC(OCC)C(=O)OC)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H43NO5/c1-7-9-10-11-12-17-27(25(29)32-26(3,4)5)18-16-21-14-13-15-22(19-21)20-23(31-8-2)24(28)30-6/h13-15,19,23H,7-12,16-18,20H2,1-6H3
• InChIKey: UVTHKPROIHJNOW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.63
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate?

The IUPAC name of methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate (CID 57438378) is methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate.

What is the SMILES notation for methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate?

The canonical SMILES for methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate is CCCCCCCN(CCc1cccc(CC(OCC)C(=O)OC)c1)C(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate?

The InChIKey is UVTHKPROIHJNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO5/c1-7-9-10-11-12-17-27(25(29)32-26(3,4)5)18-16-21-14-13-15-22(19-21)20-23(31-8-2)24(28)30-6/h13-15,19,23H,7-12,16-18,20H2,1-6H3.

What are the key properties of methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate?

methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate has a molecular weight of 449.63 g/mol, XLogP of 5.56, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate is sourced from PubChem (CID 57438378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).