3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid

C32H37NO4 — CID 110165275

IUPAC3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid
SMILESCC(C)c1ccc(CC2(C)Cc3cc(CC(=O)N(CCC(=O)O)CCc4ccccc4)ccc3O2)cc1
InChIInChI=1S/C32H37NO4/c1-23(2)27-12-9-25(10-13-27)21-32(3)22-28-19-26(11-14-29(28)37-32)20-30(34)33(18-16-31(35)36)17-15-24-7-5-4-6-8-24/h4-14,19,23H,15-18,20-22H2,1-3H3,(H,35,36)
InChIKeyGYXQCNFYTJORNZ-UHFFFAOYSA-N
MW499.65 g/mol
LogP5.83
Rot. Bonds11

About 3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid

3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid (PubChem CID 110165275) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is 3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid
PubChem CID110165275
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Name3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid
SMILESCC(C)c1ccc(CC2(C)Cc3cc(CC(=O)N(CCC(=O)O)CCc4ccccc4)ccc3O2)cc1
InChIInChI=1S/C32H37NO4/c1-23(2)27-12-9-25(10-13-27)21-32(3)22-28-19-26(11-14-29(28)37-32)20-30(34)33(18-16-31(35)36)17-15-24-7-5-4-6-8-24/h4-14,19,23H,15-18,20-22H2,1-3H3,(H,35,36)
InChIKeyGYXQCNFYTJORNZ-UHFFFAOYSA-N
XLogP5.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid (CID 110165275) is 3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid is CC(C)c1ccc(CC2(C)Cc3cc(CC(=O)N(CCC(=O)O)CCc4ccccc4)ccc3O2)cc1.
What is the InChIKey of 3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid?
The InChIKey is GYXQCNFYTJORNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4/c1-23(2)27-12-9-25(10-13-27)21-32(3)22-28-19-26(11-14-29(28)37-32)20-30(34)33(18-16-31(35)36)17-15-24-7-5-4-6-8-24/h4-14,19,23H,15-18,20-22H2,1-3H3,(H,35,36).
What are the key properties of 3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid?
3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid has a molecular weight of 499.65 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 110165275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).