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

C25H26F4N2O7S — CID 118191914

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

3-[(2S)-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 118191914) has the molecular formula C25H26F4N2O7S and a molecular weight of 574.55 g/mol. Its IUPAC name is 3-[(2S)-4-(3-cyclopropyl-4-fluorophenyl)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-(3-cyclopropyl-4-fluorophenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 118191914
• Molecular Formula: C25H26F4N2O7S
• Molecular Weight: 574.55 g/mol
• Exact Mass: 574.14
• IUPAC Name: 3-[(2S)-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C3CC3)c1)C[C@H](CCC(=O)O)O2)C(F)(F)F
• InChI: InChI=1S/C25H26F4N2O7S/c1-24(2,25(27,28)29)38-23(34)30-15-5-9-21-20(11-15)31(13-16(37-21)6-10-22(32)33)39(35,36)17-7-8-19(26)18(12-17)14-3-4-14/h5,7-9,11-12,14,16H,3-4,6,10,13H2,1-2H3,(H,30,34)(H,32,33)/t16-/m0/s1
• InChIKey: BCHZKRMDRHRBPM-INIZCTEOSA-N
• XLogP: 5.41
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(3-cyclopropyl-4-fluorophenyl)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-(3-cyclopropyl-4-fluorophenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 118191914) is 3-[(2S)-4-(3-cyclopropyl-4-fluorophenyl)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-(3-cyclopropyl-4-fluorophenyl)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-(3-cyclopropyl-4-fluorophenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C3CC3)c1)C[C@H](CCC(=O)O)O2)C(F)(F)F.

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

The InChIKey is BCHZKRMDRHRBPM-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26F4N2O7S/c1-24(2,25(27,28)29)38-23(34)30-15-5-9-21-20(11-15)31(13-16(37-21)6-10-22(32)33)39(35,36)17-7-8-19(26)18(12-17)14-3-4-14/h5,7-9,11-12,14,16H,3-4,6,10,13H2,1-2H3,(H,30,34)(H,32,33)/t16-/m0/s1.

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

3-[(2S)-4-(3-cyclopropyl-4-fluorophenyl)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 574.55 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-(3-cyclopropyl-4-fluorophenyl)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 118191914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).