2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C24H24F6N2O8S — CID 122638074

About 2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 122638074) has the molecular formula C24H24F6N2O8S and a molecular weight of 614.52 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 122638074
• Molecular Formula: C24H24F6N2O8S
• Molecular Weight: 614.52 g/mol
• Exact Mass: 614.12
• IUPAC Name: 2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CC(O)(CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O
• InChI: InChI=1S/C24H24F6N2O8S/c1-21(2,24(28,29)30)40-20(35)31-14-7-8-18-17(10-14)32(12-15(39-18)11-22(3,36)19(33)34)41(37,38)16-6-4-5-13(9-16)23(25,26)27/h4-10,15,36H,11-12H2,1-3H3,(H,31,35)(H,33,34)
• InChIKey: HDKWYBUUKGYMMD-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.52
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 122638074) is 2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CC(O)(CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O.

What is the InChIKey of 2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is HDKWYBUUKGYMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N2O8S/c1-21(2,24(28,29)30)40-20(35)31-14-7-8-18-17(10-14)32(12-15(39-18)11-22(3,36)19(33)34)41(37,38)16-6-4-5-13(9-16)23(25,26)27/h4-10,15,36H,11-12H2,1-3H3,(H,31,35)(H,33,34).

What are the key properties of 2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 614.52 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 122638074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).