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

C26H28F4N2O7S — CID 122638090

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

2-cyclopropyl-3-[4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 122638090) has the molecular formula C26H28F4N2O7S and a molecular weight of 588.58 g/mol. Its IUPAC name is 2-cyclopropyl-3-[4-(4-fluoro-3-methylphenyl)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-cyclopropyl-3-[4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 122638090
• Molecular Formula: C26H28F4N2O7S
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.16
• IUPAC Name: 2-cyclopropyl-3-[4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: Cc1cc(S(=O)(=O)N2CC(CC(C(=O)O)C3CC3)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F
• InChI: InChI=1S/C26H28F4N2O7S/c1-14-10-18(7-8-20(14)27)40(36,37)32-13-17(12-19(23(33)34)15-4-5-15)38-22-9-6-16(11-21(22)32)31-24(35)39-25(2,3)26(28,29)30/h6-11,15,17,19H,4-5,12-13H2,1-3H3,(H,31,35)(H,33,34)
• InChIKey: YMEOMYKPWVCGQY-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[4-(4-fluoro-3-methylphenyl)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-cyclopropyl-3-[4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 122638090) is 2-cyclopropyl-3-[4-(4-fluoro-3-methylphenyl)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-cyclopropyl-3-[4-(4-fluoro-3-methylphenyl)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-cyclopropyl-3-[4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is Cc1cc(S(=O)(=O)N2CC(CC(C(=O)O)C3CC3)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F.

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

The InChIKey is YMEOMYKPWVCGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N2O7S/c1-14-10-18(7-8-20(14)27)40(36,37)32-13-17(12-19(23(33)34)15-4-5-15)38-22-9-6-16(11-21(22)32)31-24(35)39-25(2,3)26(28,29)30/h6-11,15,17,19H,4-5,12-13H2,1-3H3,(H,31,35)(H,33,34).

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

2-cyclopropyl-3-[4-(4-fluoro-3-methylphenyl)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 588.58 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-3-[4-(4-fluoro-3-methylphenyl)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 122638090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).