(2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

C32H37NO7S — CID 135378512

About (2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

(2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (PubChem CID 135378512) has the molecular formula C32H37NO7S and a molecular weight of 579.72 g/mol. Its IUPAC name is (2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
• PubChem CID: 135378512
• Molecular Formula: C32H37NO7S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.23
• IUPAC Name: (2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
• SMILES: Cc1cc(OC2CCN(S(C)(=O)=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3[C@H](C)C(=O)O)c1
• InChI: InChI=1S/C32H37NO7S/c1-20-14-27(40-25-10-12-33(13-11-25)41(4,36)37)15-21(2)31(20)24-7-5-6-23(16-24)18-38-26-8-9-28-29(22(3)32(34)35)19-39-30(28)17-26/h5-9,14-17,22,25,29H,10-13,18-19H2,1-4H3,(H,34,35)/t22-,29?/m0/s1
• InChIKey: NMOKRIWQOHBIDG-RBQQCVMASA-N
• XLogP: 5.55
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?

The IUPAC name of (2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (CID 135378512) is (2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?

The canonical SMILES for (2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is Cc1cc(OC2CCN(S(C)(=O)=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3[C@H](C)C(=O)O)c1.

What is the InChIKey of (2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?

The InChIKey is NMOKRIWQOHBIDG-RBQQCVMASA-N. The full InChI is InChI=1S/C32H37NO7S/c1-20-14-27(40-25-10-12-33(13-11-25)41(4,36)37)15-21(2)31(20)24-7-5-6-23(16-24)18-38-26-8-9-28-29(22(3)32(34)35)19-39-30(28)17-26/h5-9,14-17,22,25,29H,10-13,18-19H2,1-4H3,(H,34,35)/t22-,29?/m0/s1.

What are the key properties of (2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?

(2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid has a molecular weight of 579.72 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 135378512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).