2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid

C25H33NO6 — CID 57039184

About 2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid (PubChem CID 57039184) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid
• PubChem CID: 57039184
• Molecular Formula: C25H33NO6
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.23
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCc2cccc(N(C)C(=O)OC(C)(C)C)c2)cc1)C(=O)O
• InChI: InChI=1S/C25H33NO6/c1-6-30-22(23(27)28)17-19-10-12-21(13-11-19)31-15-14-18-8-7-9-20(16-18)26(5)24(29)32-25(2,3)4/h7-13,16,22H,6,14-15,17H2,1-5H3,(H,27,28)
• InChIKey: VLPZQVZISXVJNA-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid (CID 57039184) is 2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCc2cccc(N(C)C(=O)OC(C)(C)C)c2)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid?

The InChIKey is VLPZQVZISXVJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO6/c1-6-30-22(23(27)28)17-19-10-12-21(13-11-19)31-15-14-18-8-7-9-20(16-18)26(5)24(29)32-25(2,3)4/h7-13,16,22H,6,14-15,17H2,1-5H3,(H,27,28).

What are the key properties of 2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid has a molecular weight of 443.54 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 57039184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).