(2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C₂₇H₂₈N₄O₇S — CID 135261119

About (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 135261119) has the molecular formula C₂₇H₂₈N₄O₇S and a molecular weight of 552.61 g/mol. Its IUPAC name is (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 135261119
• Molecular Formula: C₂₇H₂₈N₄O₇S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.17
• IUPAC Name: (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(Oc4ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc4)ncnc32)cc1
• InChI: InChI=1S/C27H28N4O7S/c1-17-5-11-20(12-6-17)39(35,36)31-14-13-21-23(31)28-16-29-24(21)37-19-9-7-18(8-10-19)15-22(25(32)33)30-26(34)38-27(2,3)4/h5-14,16,22H,15H2,1-4H3,(H,30,34)(H,32,33)/t22-/m0/s1
• InChIKey: FTDDGXYYTSTWFG-QFIPXVFZSA-N
• XLogP: 4.29
• TPSA: 149.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 135261119) is (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1ccc(S(=O)(=O)n2ccc3c(Oc4ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc4)ncnc32)cc1.

What is the InChIKey of (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is FTDDGXYYTSTWFG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N4O7S/c1-17-5-11-20(12-6-17)39(35,36)31-14-13-21-23(31)28-16-29-24(21)37-19-9-7-18(8-10-19)15-22(25(32)33)30-26(34)38-27(2,3)4/h5-14,16,22H,15H2,1-4H3,(H,30,34)(H,32,33)/t22-/m0/s1.

What are the key properties of (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 552.61 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 135261119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135261119 — identifiers, structure, computed properties (public domain)

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