3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C22H25Cl2NO6 — CID 170881217

About 3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881217) has the molecular formula C22H25Cl2NO6 and a molecular weight of 470.35 g/mol. Its IUPAC name is 3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 170881217
• Molecular Formula: C22H25Cl2NO6
• Molecular Weight: 470.35 g/mol
• Exact Mass: 469.11
• IUPAC Name: 3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1COc1c(Cl)cccc1Cl
• InChI: InChI=1S/C22H25Cl2NO6/c1-22(2,3)31-21(28)25-17(20(26)27)11-13-8-9-18(29-4)14(10-13)12-30-19-15(23)6-5-7-16(19)24/h5-10,17H,11-12H2,1-4H3,(H,25,28)(H,26,27)
• InChIKey: DVGPMPJJUBTTOW-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.35
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881217) is 3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1COc1c(Cl)cccc1Cl.

What is the InChIKey of 3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is DVGPMPJJUBTTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO6/c1-22(2,3)31-21(28)25-17(20(26)27)11-13-8-9-18(29-4)14(10-13)12-30-19-15(23)6-5-7-16(19)24/h5-10,17H,11-12H2,1-4H3,(H,25,28)(H,26,27).

What are the key properties of 3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 470.35 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).