2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid

C26H23ClFNO4 — CID 124966208

About 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid

2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (PubChem CID 124966208) has the molecular formula C26H23ClFNO4 and a molecular weight of 467.92 g/mol. Its IUPAC name is 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• PubChem CID: 124966208
• Molecular Formula: C26H23ClFNO4
• Molecular Weight: 467.92 g/mol
• Exact Mass: 467.13
• IUPAC Name: 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• SMILES: C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccccc3)ccc2O1
• InChI: InChI=1S/C26H23ClFNO4/c1-26(13-18-7-9-21(27)22(28)11-18)14-20-12-19(8-10-23(20)33-26)25(32)29(16-24(30)31)15-17-5-3-2-4-6-17/h2-12H,13-16H2,1H3,(H,30,31)/t26-/m0/s1
• InChIKey: IKFBQVFCKPZSSK-SANMLTNESA-N
• XLogP: 5.14
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.92
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (CID 124966208) is 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccccc3)ccc2O1.

What is the InChIKey of 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

The InChIKey is IKFBQVFCKPZSSK-SANMLTNESA-N. The full InChI is InChI=1S/C26H23ClFNO4/c1-26(13-18-7-9-21(27)22(28)11-18)14-20-12-19(8-10-23(20)33-26)25(32)29(16-24(30)31)15-17-5-3-2-4-6-17/h2-12H,13-16H2,1H3,(H,30,31)/t26-/m0/s1.

What are the key properties of 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid has a molecular weight of 467.92 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 124966208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).