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

C31H37NO8 — CID 22234213

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

2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22234213) has the molecular formula C31H37NO8 and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22234213
• Molecular Formula: C31H37NO8
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.25
• IUPAC Name: 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)Oc2cc(C)ccc2OC)cc1)C(=O)O
• InChI: InChI=1S/C31H37NO8/c1-4-37-29(30(33)34)22-24-12-14-26(15-13-24)39-20-18-32(17-8-19-38-25-9-6-5-7-10-25)31(35)40-28-21-23(2)11-16-27(28)36-3/h5-7,9-16,21,29H,4,8,17-20,22H2,1-3H3,(H,33,34)
• InChIKey: VDUUHRWSXHANSC-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid (CID 22234213) is 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)Oc2cc(C)ccc2OC)cc1)C(=O)O.

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

The InChIKey is VDUUHRWSXHANSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO8/c1-4-37-29(30(33)34)22-24-12-14-26(15-13-24)39-20-18-32(17-8-19-38-25-9-6-5-7-10-25)31(35)40-28-21-23(2)11-16-27(28)36-3/h5-7,9-16,21,29H,4,8,17-20,22H2,1-3H3,(H,33,34).

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

2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 551.64 g/mol, XLogP of 5.38, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22234213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).