3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid

C31H40N2O5 — CID 139497593

About 3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid

3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid (PubChem CID 139497593) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is 3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid
• PubChem CID: 139497593
• Molecular Formula: C31H40N2O5
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.29
• IUPAC Name: 3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid
• SMILES: C/C=C(\C)c1ccc(CC(NC(=O)CC2CCN(C(=O)CCc3ccc(OCC)cc3)CC2)C(=O)O)cc1
• InChI: InChI=1S/C31H40N2O5/c1-4-22(3)26-11-6-24(7-12-26)20-28(31(36)37)32-29(34)21-25-16-18-33(19-17-25)30(35)15-10-23-8-13-27(14-9-23)38-5-2/h4,6-9,11-14,25,28H,5,10,15-21H2,1-3H3,(H,32,34)(H,36,37)/b22-4+
• InChIKey: OOUBYHZJVLBYTG-LKNXVUQUSA-N
• XLogP: 4.88
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid?

The IUPAC name of 3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid (CID 139497593) is 3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid is C/C=C(\C)c1ccc(CC(NC(=O)CC2CCN(C(=O)CCc3ccc(OCC)cc3)CC2)C(=O)O)cc1.

What is the InChIKey of 3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid?

The InChIKey is OOUBYHZJVLBYTG-LKNXVUQUSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-4-22(3)26-11-6-24(7-12-26)20-28(31(36)37)32-29(34)21-25-16-18-33(19-17-25)30(35)15-10-23-8-13-27(14-9-23)38-5-2/h4,6-9,11-14,25,28H,5,10,15-21H2,1-3H3,(H,32,34)(H,36,37)/b22-4+.

What are the key properties of 3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid?

3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid has a molecular weight of 520.67 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 139497593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).