2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid

C32H40N2O7 — CID 22231403

About 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231403) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231403
• Molecular Formula: C32H40N2O7
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.28
• IUPAC Name: 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Nc2cc(C)ccc2OC)cc1)C(=O)O
• InChI: InChI=1S/C32H40N2O7/c1-4-40-30(31(35)36)22-25-12-14-27(15-13-25)41-20-18-34(17-8-19-39-23-26-9-6-5-7-10-26)32(37)33-28-21-24(2)11-16-29(28)38-3/h5-7,9-16,21,30H,4,8,17-20,22-23H2,1-3H3,(H,33,37)(H,35,36)
• InChIKey: DSGDEYPXHHWKJX-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid (CID 22231403) is 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Nc2cc(C)ccc2OC)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is DSGDEYPXHHWKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-4-40-30(31(35)36)22-25-12-14-27(15-13-25)41-20-18-34(17-8-19-39-23-26-9-6-5-7-10-26)32(37)33-28-21-24(2)11-16-29(28)38-3/h5-7,9-16,21,30H,4,8,17-20,22-23H2,1-3H3,(H,33,37)(H,35,36).

What are the key properties of 2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 564.68 g/mol, XLogP of 5.56, 17 rotatable bonds, 2 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-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).