3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C22H25ClFNO6 — CID 170881002

About 3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881002) has the molecular formula C22H25ClFNO6 and a molecular weight of 453.89 g/mol. Its IUPAC name is 3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 170881002
• Molecular Formula: C22H25ClFNO6
• Molecular Weight: 453.89 g/mol
• Exact Mass: 453.14
• IUPAC Name: 3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1COc1ccc(F)cc1Cl
• InChI: InChI=1S/C22H25ClFNO6/c1-22(2,3)31-21(28)25-17(20(26)27)10-13-5-7-18(29-4)14(9-13)12-30-19-8-6-15(24)11-16(19)23/h5-9,11,17H,10,12H2,1-4H3,(H,25,28)(H,26,27)
• InChIKey: OCKOJVFTVFLNMB-UHFFFAOYSA-N
• XLogP: 4.59
• 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	453.89
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881002) is 3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

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

The canonical SMILES for 3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1COc1ccc(F)cc1Cl.

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

The InChIKey is OCKOJVFTVFLNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO6/c1-22(2,3)31-21(28)25-17(20(26)27)10-13-5-7-18(29-4)14(9-13)12-30-19-8-6-15(24)11-16(19)23/h5-9,11,17H,10,12H2,1-4H3,(H,25,28)(H,26,27).

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

3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 453.89 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).