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

C28H28FNO4 — CID 124980886

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

2-[[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid (PubChem CID 124980886) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
• PubChem CID: 124980886
• Molecular Formula: C28H28FNO4
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.20
• IUPAC Name: 2-[[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
• SMILES: Cc1cccc(CCN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccccc2F)O3)c1
• InChI: InChI=1S/C28H28FNO4/c1-19-6-5-7-20(14-19)12-13-30(18-26(31)32)27(33)21-10-11-25-23(15-21)17-28(2,34-25)16-22-8-3-4-9-24(22)29/h3-11,14-15H,12-13,16-18H2,1-2H3,(H,31,32)/t28-/m1/s1
• InChIKey: MMEYUSDRMMHMTH-MUUNZHRXSA-N
• XLogP: 4.84
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid (CID 124980886) is 2-[[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid.

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

The canonical SMILES for 2-[[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid is Cc1cccc(CCN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccccc2F)O3)c1.

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

The InChIKey is MMEYUSDRMMHMTH-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-19-6-5-7-20(14-19)12-13-30(18-26(31)32)27(33)21-10-11-25-23(15-21)17-28(2,34-25)16-22-8-3-4-9-24(22)29/h3-11,14-15H,12-13,16-18H2,1-2H3,(H,31,32)/t28-/m1/s1.

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

2-[[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid has a molecular weight of 461.53 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 124980886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).