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

C25H28F4N2O8S — CID 122637971

About 3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-3,3-dimethylbutan-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-3,3-dimethylbutan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 122637971) has the molecular formula C25H28F4N2O8S and a molecular weight of 592.56 g/mol. Its IUPAC name is 3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-3,3-dimethylbutan-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-3,3-dimethylbutan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 122637971
• Molecular Formula: C25H28F4N2O8S
• Molecular Weight: 592.56 g/mol
• Exact Mass: 592.15
• IUPAC Name: 3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-3,3-dimethylbutan-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)C)C(F)(F)F)cc32)ccc1F
• InChI: InChI=1S/C25H28F4N2O8S/c1-24(2,3)22(25(27,28)29)39-23(34)30-14-5-9-19-18(11-14)31(13-15(38-19)6-10-21(32)33)40(35,36)16-7-8-17(26)20(12-16)37-4/h5,7-9,11-12,15,22H,6,10,13H2,1-4H3,(H,30,34)(H,32,33)
• InChIKey: WUESEHVJKMIEIH-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	5.18
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-3,3-dimethylbutan-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-3,3-dimethylbutan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 122637971) is 3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-3,3-dimethylbutan-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-3,3-dimethylbutan-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-3,3-dimethylbutan-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)C)C(F)(F)F)cc32)ccc1F.

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

The InChIKey is WUESEHVJKMIEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N2O8S/c1-24(2,3)22(25(27,28)29)39-23(34)30-14-5-9-19-18(11-14)31(13-15(38-19)6-10-21(32)33)40(35,36)16-7-8-17(26)20(12-16)37-4/h5,7-9,11-12,15,22H,6,10,13H2,1-4H3,(H,30,34)(H,32,33).

What are the key properties of 3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-3,3-dimethylbutan-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-3,3-dimethylbutan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 592.56 g/mol, XLogP of 5.18, 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-3,3-dimethylbutan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 122637971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).