3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C23H24F4N2O8S — CID 122637898

About 3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 122637898) has the molecular formula C23H24F4N2O8S and a molecular weight of 564.51 g/mol. Its IUPAC name is 3-[4-(4-fluoro-3-methoxyphenyl)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: 3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 122637898
• Molecular Formula: C23H24F4N2O8S
• Molecular Weight: 564.51 g/mol
• Exact Mass: 564.12
• IUPAC Name: 3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: COc1cc(S(=O)(=O)N2CC(CCC(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F
• InChI: InChI=1S/C23H24F4N2O8S/c1-22(2,23(25,26)27)37-21(32)28-13-4-8-18-17(10-13)29(12-14(36-18)5-9-20(30)31)38(33,34)15-6-7-16(24)19(11-15)35-3/h4,6-8,10-11,14H,5,9,12H2,1-3H3,(H,28,32)(H,30,31)
• InChIKey: OJNLGIUAKMKNOO-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluoro-3-methoxyphenyl)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 3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 122637898) is 3-[4-(4-fluoro-3-methoxyphenyl)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 3-[4-(4-fluoro-3-methoxyphenyl)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 3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is COc1cc(S(=O)(=O)N2CC(CCC(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F.

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

The InChIKey is OJNLGIUAKMKNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O8S/c1-22(2,23(25,26)27)37-21(32)28-13-4-8-18-17(10-13)29(12-14(36-18)5-9-20(30)31)38(33,34)15-6-7-16(24)19(11-15)35-3/h4,6-8,10-11,14H,5,9,12H2,1-3H3,(H,28,32)(H,30,31).

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

3-[4-(4-fluoro-3-methoxyphenyl)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 564.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-fluoro-3-methoxyphenyl)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 122637898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).