3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid

C25H24BrNO5 — CID 110076852

About 3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid

3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid (PubChem CID 110076852) has the molecular formula C25H24BrNO5 and a molecular weight of 498.37 g/mol. Its IUPAC name is 3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid
• PubChem CID: 110076852
• Molecular Formula: C25H24BrNO5
• Molecular Weight: 498.37 g/mol
• Exact Mass: 497.08
• IUPAC Name: 3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid
• SMILES: COc1ccccc1CN(C(=O)COc1c(Br)cccc1C(=O)O)[C@@H](C)c1ccccc1
• InChI: InChI=1S/C25H24BrNO5/c1-17(18-9-4-3-5-10-18)27(15-19-11-6-7-14-22(19)31-2)23(28)16-32-24-20(25(29)30)12-8-13-21(24)26/h3-14,17H,15-16H2,1-2H3,(H,29,30)/t17-/m0/s1
• InChIKey: HZTRQMXOTNPFRE-KRWDZBQOSA-N
• XLogP: 5.32
• 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	498.37
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid?

The IUPAC name of 3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid (CID 110076852) is 3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid.

What is the SMILES notation for 3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid?

The canonical SMILES for 3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid is COc1ccccc1CN(C(=O)COc1c(Br)cccc1C(=O)O)[C@@H](C)c1ccccc1.

What is the InChIKey of 3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid?

The InChIKey is HZTRQMXOTNPFRE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24BrNO5/c1-17(18-9-4-3-5-10-18)27(15-19-11-6-7-14-22(19)31-2)23(28)16-32-24-20(25(29)30)12-8-13-21(24)26/h3-14,17H,15-16H2,1-2H3,(H,29,30)/t17-/m0/s1.

What are the key properties of 3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid?

3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid has a molecular weight of 498.37 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 110076852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).