(2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C26H32N2O7S — CID 131713226

About (2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 131713226) has the molecular formula C26H32N2O7S and a molecular weight of 516.62 g/mol. Its IUPAC name is (2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 131713226
• Molecular Formula: C26H32N2O7S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.19
• IUPAC Name: (2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COc1cc(C)c(S(=O)(=O)n2cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c3ccccc32)c(C)c1C
• InChI: InChI=1S/C26H32N2O7S/c1-15-12-22(34-7)16(2)17(3)23(15)36(32,33)28-14-18(19-10-8-9-11-21(19)28)13-20(24(29)30)27-25(31)35-26(4,5)6/h8-12,14,20H,13H2,1-7H3,(H,27,31)(H,29,30)/t20-/m0/s1
• InChIKey: DOTDBWYXGXTVHW-FQEVSTJZSA-N
• XLogP: 4.33
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 131713226) is (2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1cc(C)c(S(=O)(=O)n2cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c3ccccc32)c(C)c1C.

What is the InChIKey of (2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is DOTDBWYXGXTVHW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N2O7S/c1-15-12-22(34-7)16(2)17(3)23(15)36(32,33)28-14-18(19-10-8-9-11-21(19)28)13-20(24(29)30)27-25(31)35-26(4,5)6/h8-12,14,20H,13H2,1-7H3,(H,27,31)(H,29,30)/t20-/m0/s1.

What are the key properties of (2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 516.62 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 131713226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).