2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]acetic acid

C29H30ClNO5 — CID 124970607

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

2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]acetic acid (PubChem CID 124970607) has the molecular formula C29H30ClNO5 and a molecular weight of 508.01 g/mol. Its IUPAC name is 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]acetic acid
• PubChem CID: 124970607
• Molecular Formula: C29H30ClNO5
• Molecular Weight: 508.01 g/mol
• Exact Mass: 507.18
• IUPAC Name: 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]acetic acid
• SMILES: COc1cccc(CN(CC(=O)O)C(=O)CCc2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)cc2)O3)c1
• InChI: InChI=1S/C29H30ClNO5/c1-29(16-21-6-10-24(30)11-7-21)17-23-14-20(8-12-26(23)36-29)9-13-27(32)31(19-28(33)34)18-22-4-3-5-25(15-22)35-2/h3-8,10-12,14-15H,9,13,16-19H2,1-2H3,(H,33,34)/t29-/m0/s1
• InChIKey: JRECBMGRTWQXBX-LJAQVGFWSA-N
• XLogP: 5.33
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.01
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]acetic acid (CID 124970607) is 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]acetic acid.

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

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

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

The InChIKey is JRECBMGRTWQXBX-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H30ClNO5/c1-29(16-21-6-10-24(30)11-7-21)17-23-14-20(8-12-26(23)36-29)9-13-27(32)31(19-28(33)34)18-22-4-3-5-25(15-22)35-2/h3-8,10-12,14-15H,9,13,16-19H2,1-2H3,(H,33,34)/t29-/m0/s1.

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

2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]acetic acid has a molecular weight of 508.01 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 124970607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).