2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid

C28H27ClFNO4 — CID 124985091

About 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid

2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid (PubChem CID 124985091) has the molecular formula C28H27ClFNO4 and a molecular weight of 495.98 g/mol. Its IUPAC name is 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid
• PubChem CID: 124985091
• Molecular Formula: C28H27ClFNO4
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.16
• IUPAC Name: 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid
• SMILES: C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccc(F)cc3)ccc2O1
• InChI: InChI=1S/C28H27ClFNO4/c1-28(15-20-2-8-23(29)9-3-20)16-22-14-19(6-12-25(22)35-28)7-13-26(32)31(18-27(33)34)17-21-4-10-24(30)11-5-21/h2-6,8-12,14H,7,13,15-18H2,1H3,(H,33,34)/t28-/m0/s1
• InChIKey: NPLIGQTYYMYBPF-NDEPHWFRSA-N
• XLogP: 5.46
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.98
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid (CID 124985091) is 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid.

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

The canonical SMILES for 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid is C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccc(F)cc3)ccc2O1.

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

The InChIKey is NPLIGQTYYMYBPF-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27ClFNO4/c1-28(15-20-2-8-23(29)9-3-20)16-22-14-19(6-12-25(22)35-28)7-13-26(32)31(18-27(33)34)17-21-4-10-24(30)11-5-21/h2-6,8-12,14H,7,13,15-18H2,1H3,(H,33,34)/t28-/m0/s1.

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

2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid has a molecular weight of 495.98 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-fluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 124985091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).