3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid

C27H26FNO3 — CID 16736751

IUPAC3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NCc1ccc(-c2cc3cc(Cc4ccccc4)ccc3o2)c(F)c1
InChIInChI=1S/C27H26FNO3/c1-27(2,16-26(30)31)29-17-20-8-10-22(23(28)14-20)25-15-21-13-19(9-11-24(21)32-25)12-18-6-4-3-5-7-18/h3-11,13-15,29H,12,16-17H2,1-2H3,(H,30,31)
InChIKeyXXZVVCFQWXWQEY-UHFFFAOYSA-N
MW431.51 g/mol
LogP6.17
Rot. Bonds8

About 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid

3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid (PubChem CID 16736751) has the molecular formula C27H26FNO3 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid
PubChem CID16736751
Molecular FormulaC27H26FNO3
Molecular Weight431.51 g/mol
Exact Mass431.19
IUPAC Name3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NCc1ccc(-c2cc3cc(Cc4ccccc4)ccc3o2)c(F)c1
InChIInChI=1S/C27H26FNO3/c1-27(2,16-26(30)31)29-17-20-8-10-22(23(28)14-20)25-15-21-13-19(9-11-24(21)32-25)12-18-6-4-3-5-7-18/h3-11,13-15,29H,12,16-17H2,1-2H3,(H,30,31)
InChIKeyXXZVVCFQWXWQEY-UHFFFAOYSA-N
XLogP6.17
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid (CID 16736751) is 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NCc1ccc(-c2cc3cc(Cc4ccccc4)ccc3o2)c(F)c1.
What is the InChIKey of 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is XXZVVCFQWXWQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO3/c1-27(2,16-26(30)31)29-17-20-8-10-22(23(28)14-20)25-15-21-13-19(9-11-24(21)32-25)12-18-6-4-3-5-7-18/h3-11,13-15,29H,12,16-17H2,1-2H3,(H,30,31).
What are the key properties of 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid?
3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid has a molecular weight of 431.51 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 16736751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).