2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid

C28H39NO7 — CID 22233412

About 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22233412) has the molecular formula C28H39NO7 and a molecular weight of 501.62 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22233412
• Molecular Formula: C28H39NO7
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.27
• IUPAC Name: 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCC(C)C)C(=O)Oc2cc(C)ccc2OC)cc1)C(=O)O
• InChI: InChI=1S/C28H39NO7/c1-6-34-26(27(30)31)19-22-10-12-23(13-11-22)35-17-16-29(15-7-8-20(2)3)28(32)36-25-18-21(4)9-14-24(25)33-5/h9-14,18,20,26H,6-8,15-17,19H2,1-5H3,(H,30,31)
• InChIKey: UWOGBWFFVIIQEX-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid (CID 22233412) is 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCC(C)C)C(=O)Oc2cc(C)ccc2OC)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is UWOGBWFFVIIQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO7/c1-6-34-26(27(30)31)19-22-10-12-23(13-11-22)35-17-16-29(15-7-8-20(2)3)28(32)36-25-18-21(4)9-14-24(25)33-5/h9-14,18,20,26H,6-8,15-17,19H2,1-5H3,(H,30,31).

What are the key properties of 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 501.62 g/mol, XLogP of 5.35, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).