2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid

C33H39NO5 — CID 110165324

About 2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid

2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid (PubChem CID 110165324) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid
• PubChem CID: 110165324
• Molecular Formula: C33H39NO5
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.28
• IUPAC Name: 2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid
• SMILES: COc1cccc(CCN(CC(=O)O)C(=O)CCc2ccc3c(c2)CC(C)(Cc2ccc(C(C)C)cc2)O3)c1
• InChI: InChI=1S/C33H39NO5/c1-23(2)27-12-8-26(9-13-27)20-33(3)21-28-18-25(10-14-30(28)39-33)11-15-31(35)34(22-32(36)37)17-16-24-6-5-7-29(19-24)38-4/h5-10,12-14,18-19,23H,11,15-17,20-22H2,1-4H3,(H,36,37)
• InChIKey: SJHVEKJGYPGOIU-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid?

The IUPAC name of 2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid (CID 110165324) is 2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid?

The canonical SMILES for 2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid is COc1cccc(CCN(CC(=O)O)C(=O)CCc2ccc3c(c2)CC(C)(Cc2ccc(C(C)C)cc2)O3)c1.

What is the InChIKey of 2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid?

The InChIKey is SJHVEKJGYPGOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO5/c1-23(2)27-12-8-26(9-13-27)20-33(3)21-28-18-25(10-14-30(28)39-33)11-15-31(35)34(22-32(36)37)17-16-24-6-5-7-29(19-24)38-4/h5-10,12-14,18-19,23H,11,15-17,20-22H2,1-4H3,(H,36,37).

What are the key properties of 2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid?

2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid has a molecular weight of 529.68 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid is sourced from PubChem (CID 110165324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).