2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

C25H32FNO5 — CID 170083563

About 2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (PubChem CID 170083563) has the molecular formula C25H32FNO5 and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
• PubChem CID: 170083563
• Molecular Formula: C25H32FNO5
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.23
• IUPAC Name: 2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
• SMILES: COc1cccc(-c2cccc(CC(CCCN(C)C(=O)OC(C)(C)C)C(=O)O)c2)c1F
• InChI: InChI=1S/C25H32FNO5/c1-25(2,3)32-24(30)27(4)14-8-11-19(23(28)29)16-17-9-6-10-18(15-17)20-12-7-13-21(31-5)22(20)26/h6-7,9-10,12-13,15,19H,8,11,14,16H2,1-5H3,(H,28,29)
• InChIKey: OJDANVAIBXWVFJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?

The IUPAC name of 2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (CID 170083563) is 2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.

What is the SMILES notation for 2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?

The canonical SMILES for 2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is COc1cccc(-c2cccc(CC(CCCN(C)C(=O)OC(C)(C)C)C(=O)O)c2)c1F.

What is the InChIKey of 2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?

The InChIKey is OJDANVAIBXWVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO5/c1-25(2,3)32-24(30)27(4)14-8-11-19(23(28)29)16-17-9-6-10-18(15-17)20-12-7-13-21(31-5)22(20)26/h6-7,9-10,12-13,15,19H,8,11,14,16H2,1-5H3,(H,28,29).

What are the key properties of 2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?

2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid has a molecular weight of 445.53 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is sourced from PubChem (CID 170083563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).