2-[(2-methoxyphenyl)methyl-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid

C30H33NO5 — CID 124960458

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

2-[(2-methoxyphenyl)methyl-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid (PubChem CID 124960458) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2-methoxyphenyl)methyl-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• PubChem CID: 124960458
• Molecular Formula: C30H33NO5
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.24
• IUPAC Name: 2-[(2-methoxyphenyl)methyl-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• SMILES: COc1ccccc1CN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)C)cc1)O2
• InChI: InChI=1S/C30H33NO5/c1-20(2)22-11-9-21(10-12-22)16-30(3)17-25-15-23(13-14-27(25)36-30)29(34)31(19-28(32)33)18-24-7-5-6-8-26(24)35-4/h5-15,20H,16-19H2,1-4H3,(H,32,33)/t30-/m0/s1
• InChIKey: GUUPCDGASJVWKQ-PMERELPUSA-N
• XLogP: 5.48
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(2-methoxyphenyl)methyl-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid (CID 124960458) is 2-[(2-methoxyphenyl)methyl-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

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

The canonical SMILES for 2-[(2-methoxyphenyl)methyl-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid is COc1ccccc1CN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)C)cc1)O2.

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

The InChIKey is GUUPCDGASJVWKQ-PMERELPUSA-N. The full InChI is InChI=1S/C30H33NO5/c1-20(2)22-11-9-21(10-12-22)16-30(3)17-25-15-23(13-14-27(25)36-30)29(34)31(19-28(32)33)18-24-7-5-6-8-26(24)35-4/h5-15,20H,16-19H2,1-4H3,(H,32,33)/t30-/m0/s1.

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

2-[(2-methoxyphenyl)methyl-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid has a molecular weight of 487.60 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methoxyphenyl)methyl-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 124960458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).