3-[4-[2-[2-butoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C29H42N2O6 — CID 22230548

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

3-[4-[2-[2-butoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230548) has the molecular formula C29H42N2O6 and a molecular weight of 514.66 g/mol. Its IUPAC name is 3-[4-[2-[2-butoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-butoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22230548
• Molecular Formula: C29H42N2O6
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.30
• IUPAC Name: 3-[4-[2-[2-butoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCCOCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(C(C)C)cc1
• InChI: InChI=1S/C29H42N2O6/c1-5-7-18-35-19-16-31(29(34)30-25-12-10-24(11-13-25)22(3)4)17-20-37-26-14-8-23(9-15-26)21-27(28(32)33)36-6-2/h8-15,22,27H,5-7,16-21H2,1-4H3,(H,30,34)(H,32,33)
• InChIKey: CALYBVVXFLVEAC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	5.57
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 3-[4-[2-[2-butoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-butoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230548) is 3-[4-[2-[2-butoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[2-butoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCOCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(C(C)C)cc1.

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

The InChIKey is CALYBVVXFLVEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O6/c1-5-7-18-35-19-16-31(29(34)30-25-12-10-24(11-13-25)22(3)4)17-20-37-26-14-8-23(9-15-26)21-27(28(32)33)36-6-2/h8-15,22,27H,5-7,16-21H2,1-4H3,(H,30,34)(H,32,33).

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

3-[4-[2-[2-butoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 514.66 g/mol, XLogP of 5.57, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-butoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).