(2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H34FNO6S — CID 71575776

About (2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71575776) has the molecular formula C30H34FNO6S and a molecular weight of 555.67 g/mol. Its IUPAC name is (2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71575776
• Molecular Formula: C30H34FNO6S
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.21
• IUPAC Name: (2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc(-c2c(C)c(-c3ccc4c(c3)CCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)ccc1F
• InChI: InChI=1S/C30H34FNO6S/c1-16-14-20(8-10-22(16)31)25-17(2)24(21-9-11-23-19(15-21)12-13-37-23)26(18(3)27(25)32-39(7,35)36)28(29(33)34)38-30(4,5)6/h8-11,14-15,28,32H,12-13H2,1-7H3,(H,33,34)/t28-/m0/s1
• InChIKey: GEZPKZWIIRMLAZ-NDEPHWFRSA-N
• XLogP: 6.33
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71575776) is (2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(-c2c(C)c(-c3ccc4c(c3)CCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)ccc1F.

What is the InChIKey of (2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is GEZPKZWIIRMLAZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34FNO6S/c1-16-14-20(8-10-22(16)31)25-17(2)24(21-9-11-23-19(15-21)12-13-37-23)26(18(3)27(25)32-39(7,35)36)28(29(33)34)38-30(4,5)6/h8-11,14-15,28,32H,12-13H2,1-7H3,(H,33,34)/t28-/m0/s1.

What are the key properties of (2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 555.67 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71575776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).