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

C24H27F6N3O7S — CID 177219320

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[5-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]butyl]sulfinylbutanoic acid (PubChem CID 177219320) has the molecular formula C24H27F6N3O7S and a molecular weight of 615.55 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[5-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]butyl]sulfinylbutanoic acid.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[5-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]butyl]sulfinylbutanoic acid
• PubChem CID: 177219320
• Molecular Formula: C24H27F6N3O7S
• Molecular Weight: 615.55 g/mol
• Exact Mass: 615.15
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[5-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]butyl]sulfinylbutanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CCS(=O)CCC(O)(c1cnc(Oc2cccc(C(F)(F)F)c2)cn1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C24H27F6N3O7S/c1-21(2,3)40-20(36)33-16(19(34)35)7-9-41(38)10-8-22(37,24(28,29)30)17-12-32-18(13-31-17)39-15-6-4-5-14(11-15)23(25,26)27/h4-6,11-13,16,37H,7-10H2,1-3H3,(H,33,36)(H,34,35)
• InChIKey: HHLQPGFJAFWUSB-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 147.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.55
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[5-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]butyl]sulfinylbutanoic acid (CID 177219320) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[5-[3-(trifluoromethyl)phenoxy]pyrazin-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-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]butyl]sulfinylbutanoic acid?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[5-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]butyl]sulfinylbutanoic acid is CC(C)(C)OC(=O)NC(CCS(=O)CCC(O)(c1cnc(Oc2cccc(C(F)(F)F)c2)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-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]butyl]sulfinylbutanoic acid?

The InChIKey is HHLQPGFJAFWUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F6N3O7S/c1-21(2,3)40-20(36)33-16(19(34)35)7-9-41(38)10-8-22(37,24(28,29)30)17-12-32-18(13-31-17)39-15-6-4-5-14(11-15)23(25,26)27/h4-6,11-13,16,37H,7-10H2,1-3H3,(H,33,36)(H,34,35).

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[5-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]butyl]sulfinylbutanoic acid has a molecular weight of 615.55 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]butyl]sulfinylbutanoic acid is sourced from PubChem (CID 177219320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).