2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenylpyrazin-2-yl)butyl]sulfinylbutanoic acid

C23H28F3N3O6S — CID 177219253

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenylpyrazin-2-yl)butyl]sulfinylbutanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenylpyrazin-2-yl)butyl]sulfinylbutanoic acid (PubChem CID 177219253) has the molecular formula C23H28F3N3O6S and a molecular weight of 531.55 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenylpyrazin-2-yl)butyl]sulfinylbutanoic acid.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenylpyrazin-2-yl)butyl]sulfinylbutanoic acid
• PubChem CID: 177219253
• Molecular Formula: C23H28F3N3O6S
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.17
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenylpyrazin-2-yl)butyl]sulfinylbutanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CCS(=O)CCC(O)(c1cnc(-c2ccccc2)cn1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C23H28F3N3O6S/c1-21(2,3)35-20(32)29-16(19(30)31)9-11-36(34)12-10-22(33,23(24,25)26)18-14-27-17(13-28-18)15-7-5-4-6-8-15/h4-8,13-14,16,33H,9-12H2,1-3H3,(H,29,32)(H,30,31)
• InChIKey: OOUBVFCBSYEDTI-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 138.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenylpyrazin-2-yl)butyl]sulfinylbutanoic acid?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenylpyrazin-2-yl)butyl]sulfinylbutanoic acid (CID 177219253) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenylpyrazin-2-yl)butyl]sulfinylbutanoic acid.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenylpyrazin-2-yl)butyl]sulfinylbutanoic acid?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenylpyrazin-2-yl)butyl]sulfinylbutanoic acid is CC(C)(C)OC(=O)NC(CCS(=O)CCC(O)(c1cnc(-c2ccccc2)cn1)C(F)(F)F)C(=O)O.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenylpyrazin-2-yl)butyl]sulfinylbutanoic acid?

The InChIKey is OOUBVFCBSYEDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O6S/c1-21(2,3)35-20(32)29-16(19(30)31)9-11-36(34)12-10-22(33,23(24,25)26)18-14-27-17(13-28-18)15-7-5-4-6-8-15/h4-8,13-14,16,33H,9-12H2,1-3H3,(H,29,32)(H,30,31).

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenylpyrazin-2-yl)butyl]sulfinylbutanoic acid?

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenylpyrazin-2-yl)butyl]sulfinylbutanoic acid has a molecular weight of 531.55 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenylpyrazin-2-yl)butyl]sulfinylbutanoic acid is sourced from PubChem (CID 177219253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).