2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

C33H42N2O6 — CID 22233255

About 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22233255) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22233255
• Molecular Formula: C33H42N2O6
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.30
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Nc2ccc(C(C)C)cc2)cc1)C(=O)O
• InChI: InChI=1S/C33H42N2O6/c1-4-40-31(32(36)37)23-26-11-17-30(18-12-26)41-22-20-35(19-8-21-39-24-27-9-6-5-7-10-27)33(38)34-29-15-13-28(14-16-29)25(2)3/h5-7,9-18,25,31H,4,8,19-24H2,1-3H3,(H,34,38)(H,36,37)
• InChIKey: FQRRMAGNYISQCB-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
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 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22233255) is 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Nc2ccc(C(C)C)cc2)cc1)C(=O)O.

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

The InChIKey is FQRRMAGNYISQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-4-40-31(32(36)37)23-26-11-17-30(18-12-26)41-22-20-35(19-8-21-39-24-27-9-6-5-7-10-27)33(38)34-29-15-13-28(14-16-29)25(2)3/h5-7,9-18,25,31H,4,8,19-24H2,1-3H3,(H,34,38)(H,36,37).

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

2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 562.71 g/mol, XLogP of 6.36, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).