2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid

C27H26FNO4 — CID 129457481

About 2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid

2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid (PubChem CID 129457481) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid
• PubChem CID: 129457481
• Molecular Formula: C27H26FNO4
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.18
• IUPAC Name: 2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid
• SMILES: C[C@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCc3cccc(F)c3)CC(=O)O)ccc2O1
• InChI: InChI=1S/C27H26FNO4/c1-27(16-20-6-3-2-4-7-20)17-22-15-21(10-11-24(22)33-27)26(32)29(18-25(30)31)13-12-19-8-5-9-23(28)14-19/h2-11,14-15H,12-13,16-18H2,1H3,(H,30,31)/t27-/m0/s1
• InChIKey: PRFYXTCHFJDYIZ-MHZLTWQESA-N
• XLogP: 4.53
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid (CID 129457481) is 2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid is C[C@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCc3cccc(F)c3)CC(=O)O)ccc2O1.

What is the InChIKey of 2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid?

The InChIKey is PRFYXTCHFJDYIZ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26FNO4/c1-27(16-20-6-3-2-4-7-20)17-22-15-21(10-11-24(22)33-27)26(32)29(18-25(30)31)13-12-19-8-5-9-23(28)14-19/h2-11,14-15H,12-13,16-18H2,1H3,(H,30,31)/t27-/m0/s1.

What are the key properties of 2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid?

2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid has a molecular weight of 447.51 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-fluorophenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 129457481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).