3-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C23H27F3N4O8S — CID 118191867

About 3-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 118191867) has the molecular formula C23H27F3N4O8S and a molecular weight of 576.55 g/mol. Its IUPAC name is 3-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)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-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 118191867
• Molecular Formula: C23H27F3N4O8S
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.15
• IUPAC Name: 3-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: COc1nn2c(c1S(=O)(=O)N1C[C@H](CCC(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc31)CCC2
• InChI: InChI=1S/C23H27F3N4O8S/c1-22(2,23(24,25)26)38-21(33)27-13-6-8-17-16(11-13)30(12-14(37-17)7-9-18(31)32)39(34,35)19-15-5-4-10-29(15)28-20(19)36-3/h6,8,11,14H,4-5,7,9-10,12H2,1-3H3,(H,27,33)(H,31,32)/t14-/m0/s1
• InChIKey: YRJOEGXVGNYHER-AWEZNQCLSA-N
• XLogP: 3.55
• TPSA: 149.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)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-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 118191867) is 3-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)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-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)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-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is COc1nn2c(c1S(=O)(=O)N1C[C@H](CCC(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc31)CCC2.

What is the InChIKey of 3-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is YRJOEGXVGNYHER-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27F3N4O8S/c1-22(2,23(24,25)26)38-21(33)27-13-6-8-17-16(11-13)30(12-14(37-17)7-9-18(31)32)39(34,35)19-15-5-4-10-29(15)28-20(19)36-3/h6,8,11,14H,4-5,7,9-10,12H2,1-3H3,(H,27,33)(H,31,32)/t14-/m0/s1.

What are the key properties of 3-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)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 576.55 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)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 118191867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).