3-[1-[2-(3-methoxyphenoxy)ethyl]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C21H28N2O6 — CID 170881676

About 3-[1-[2-(3-methoxyphenoxy)ethyl]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[1-[2-(3-methoxyphenoxy)ethyl]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881676) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-[1-[2-(3-methoxyphenoxy)ethyl]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[2-(3-methoxyphenoxy)ethyl]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 170881676
• Molecular Formula: C21H28N2O6
• Molecular Weight: 404.46 g/mol
• Exact Mass: 404.19
• IUPAC Name: 3-[1-[2-(3-methoxyphenoxy)ethyl]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COc1cccc(OCCn2cccc2CC(NC(=O)OC(C)(C)C)C(=O)O)c1
• InChI: InChI=1S/C21H28N2O6/c1-21(2,3)29-20(26)22-18(19(24)25)13-15-7-6-10-23(15)11-12-28-17-9-5-8-16(14-17)27-4/h5-10,14,18H,11-13H2,1-4H3,(H,22,26)(H,24,25)
• InChIKey: FFAPJBRWVXRQFJ-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 99.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-methoxyphenoxy)ethyl]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[1-[2-(3-methoxyphenoxy)ethyl]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881676) is 3-[1-[2-(3-methoxyphenoxy)ethyl]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[1-[2-(3-methoxyphenoxy)ethyl]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[1-[2-(3-methoxyphenoxy)ethyl]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1cccc(OCCn2cccc2CC(NC(=O)OC(C)(C)C)C(=O)O)c1.

What is the InChIKey of 3-[1-[2-(3-methoxyphenoxy)ethyl]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is FFAPJBRWVXRQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-21(2,3)29-20(26)22-18(19(24)25)13-15-7-6-10-23(15)11-12-28-17-9-5-8-16(14-17)27-4/h5-10,14,18H,11-13H2,1-4H3,(H,22,26)(H,24,25).

What are the key properties of 3-[1-[2-(3-methoxyphenoxy)ethyl]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[1-[2-(3-methoxyphenoxy)ethyl]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 404.46 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(3-methoxyphenoxy)ethyl]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).