2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid

C28H38N2O4 — CID 143560523

About 2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid

2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 143560523) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid
• PubChem CID: 143560523
• Molecular Formula: C28H38N2O4
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.28
• IUPAC Name: 2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid
• SMILES: CCOc1cc(CCC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
• InChI: InChI=1S/C28H38N2O4/c1-4-34-26-19-21(12-14-23(26)28(32)33)13-15-27(31)29-24(18-20(2)3)22-10-6-7-11-25(22)30-16-8-5-9-17-30/h6-7,10-12,14,19-20,24H,4-5,8-9,13,15-18H2,1-3H3,(H,29,31)(H,32,33)/t24-/m0/s1
• InChIKey: MFCKMBWZKCYUHG-DEOSSOPVSA-N
• XLogP: 5.61
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid?

The IUPAC name of 2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid (CID 143560523) is 2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid.

What is the SMILES notation for 2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid?

The canonical SMILES for 2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid is CCOc1cc(CCC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O.

What is the InChIKey of 2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid?

The InChIKey is MFCKMBWZKCYUHG-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-4-34-26-19-21(12-14-23(26)28(32)33)13-15-27(31)29-24(18-20(2)3)22-10-6-7-11-25(22)30-16-8-5-9-17-30/h6-7,10-12,14,19-20,24H,4-5,8-9,13,15-18H2,1-3H3,(H,29,31)(H,32,33)/t24-/m0/s1.

What are the key properties of 2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid?

2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 466.62 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 143560523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).