3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H22BrNO6 — CID 170881077

About 3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881077) has the molecular formula C16H22BrNO6 and a molecular weight of 404.26 g/mol. Its IUPAC name is 3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 170881077
• Molecular Formula: C16H22BrNO6
• Molecular Weight: 404.26 g/mol
• Exact Mass: 403.06
• IUPAC Name: 3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COc1ccc(Br)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c1OC
• InChI: InChI=1S/C16H22BrNO6/c1-16(2,3)24-15(21)18-11(14(19)20)8-9-10(17)6-7-12(22-4)13(9)23-5/h6-7,11H,8H2,1-5H3,(H,18,21)(H,19,20)
• InChIKey: WLMLRDQCPGRFAX-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.26
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881077) is 3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc(Br)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c1OC.

What is the InChIKey of 3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is WLMLRDQCPGRFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO6/c1-16(2,3)24-15(21)18-11(14(19)20)8-9-10(17)6-7-12(22-4)13(9)23-5/h6-7,11H,8H2,1-5H3,(H,18,21)(H,19,20).

What are the key properties of 3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 404.26 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-bromo-2,3-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).