2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid

C30H32FNO5 — CID 129456417

About 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid

2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid (PubChem CID 129456417) has the molecular formula C30H32FNO5 and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid
• PubChem CID: 129456417
• Molecular Formula: C30H32FNO5
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.23
• IUPAC Name: 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid
• SMILES: CC(C)Oc1ccccc1CN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccccc1F)O2
• InChI: InChI=1S/C30H32FNO5/c1-20(2)36-26-11-7-5-9-23(26)18-32(19-29(34)35)28(33)15-21-12-13-27-24(14-21)17-30(3,37-27)16-22-8-4-6-10-25(22)31/h4-14,20H,15-19H2,1-3H3,(H,34,35)/t30-/m0/s1
• InChIKey: LUTSEYDJFDNHSU-PMERELPUSA-N
• XLogP: 5.21
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid?

The IUPAC name of 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid (CID 129456417) is 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid is CC(C)Oc1ccccc1CN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccccc1F)O2.

What is the InChIKey of 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid?

The InChIKey is LUTSEYDJFDNHSU-PMERELPUSA-N. The full InChI is InChI=1S/C30H32FNO5/c1-20(2)36-26-11-7-5-9-23(26)18-32(19-29(34)35)28(33)15-21-12-13-27-24(14-21)17-30(3,37-27)16-22-8-4-6-10-25(22)31/h4-14,20H,15-19H2,1-3H3,(H,34,35)/t30-/m0/s1.

What are the key properties of 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid?

2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid has a molecular weight of 505.59 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 129456417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).