3-[3-bromo-6-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C22H25BrFNO6 — CID 174229872

About 3-[3-bromo-6-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-bromo-6-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 174229872) has the molecular formula C22H25BrFNO6 and a molecular weight of 498.35 g/mol. Its IUPAC name is 3-[3-bromo-6-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-bromo-6-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 174229872
• Molecular Formula: C22H25BrFNO6
• Molecular Weight: 498.35 g/mol
• Exact Mass: 497.08
• IUPAC Name: 3-[3-bromo-6-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COc1ccc(COc2c(Br)ccc(F)c2CC(NC(=O)OC(C)(C)C)C(=O)O)cc1
• InChI: InChI=1S/C22H25BrFNO6/c1-22(2,3)31-21(28)25-18(20(26)27)11-15-17(24)10-9-16(23)19(15)30-12-13-5-7-14(29-4)8-6-13/h5-10,18H,11-12H2,1-4H3,(H,25,28)(H,26,27)
• InChIKey: BVPZDVLIQYLBMX-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.35
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-6-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[3-bromo-6-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 174229872) is 3-[3-bromo-6-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[3-bromo-6-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[3-bromo-6-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc(COc2c(Br)ccc(F)c2CC(NC(=O)OC(C)(C)C)C(=O)O)cc1.

What is the InChIKey of 3-[3-bromo-6-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is BVPZDVLIQYLBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFNO6/c1-22(2,3)31-21(28)25-18(20(26)27)11-15-17(24)10-9-16(23)19(15)30-12-13-5-7-14(29-4)8-6-13/h5-10,18H,11-12H2,1-4H3,(H,25,28)(H,26,27).

What are the key properties of 3-[3-bromo-6-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[3-bromo-6-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 498.35 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-6-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 174229872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).