3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid

C31H34FNO4 — CID 132768679

About 3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid

3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 132768679) has the molecular formula C31H34FNO4 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid
• PubChem CID: 132768679
• Molecular Formula: C31H34FNO4
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.25
• IUPAC Name: 3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid
• SMILES: CC1(Cc2ccc(C(C)(C)C)cc2)Cc2cc(C(=O)N(CCC(=O)O)Cc3cccc(F)c3)ccc2O1
• InChI: InChI=1S/C31H34FNO4/c1-30(2,3)25-11-8-21(9-12-25)18-31(4)19-24-17-23(10-13-27(24)37-31)29(36)33(15-14-28(34)35)20-22-6-5-7-26(32)16-22/h5-13,16-17H,14-15,18-20H2,1-4H3,(H,34,35)
• InChIKey: RHYAEFQKYQAMTD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid (CID 132768679) is 3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid is CC1(Cc2ccc(C(C)(C)C)cc2)Cc2cc(C(=O)N(CCC(=O)O)Cc3cccc(F)c3)ccc2O1.

What is the InChIKey of 3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid?

The InChIKey is RHYAEFQKYQAMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO4/c1-30(2,3)25-11-8-21(9-12-25)18-31(4)19-24-17-23(10-13-27(24)37-31)29(36)33(15-14-28(34)35)20-22-6-5-7-26(32)16-22/h5-13,16-17H,14-15,18-20H2,1-4H3,(H,34,35).

What are the key properties of 3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid?

3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 503.61 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(4-tert-butylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 132768679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).