2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid

C28H37IN2O4 — CID 143207387

About 2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 143207387) has the molecular formula C28H37IN2O4 and a molecular weight of 592.52 g/mol. Its IUPAC name is 2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 143207387
• Molecular Formula: C28H37IN2O4
• Molecular Weight: 592.52 g/mol
• Exact Mass: 592.18
• IUPAC Name: 2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)CC(NC(=O)Cc1ccc(OC(C)(C)C(=O)O)cc1)c1cc(I)ccc1N1CCCCC1
• InChI: InChI=1S/C28H37IN2O4/c1-19(2)16-24(23-18-21(29)10-13-25(23)31-14-6-5-7-15-31)30-26(32)17-20-8-11-22(12-9-20)35-28(3,4)27(33)34/h8-13,18-19,24H,5-7,14-17H2,1-4H3,(H,30,32)(H,33,34)
• InChIKey: UVQYDKJBIFNPCP-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.52
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid (CID 143207387) is 2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid is CC(C)CC(NC(=O)Cc1ccc(OC(C)(C)C(=O)O)cc1)c1cc(I)ccc1N1CCCCC1.

What is the InChIKey of 2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is UVQYDKJBIFNPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37IN2O4/c1-19(2)16-24(23-18-21(29)10-13-25(23)31-14-6-5-7-15-31)30-26(32)17-20-8-11-22(12-9-20)35-28(3,4)27(33)34/h8-13,18-19,24H,5-7,14-17H2,1-4H3,(H,30,32)(H,33,34).

What are the key properties of 2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?

2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 592.52 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 143207387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).