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

C23H24F4N2O9S — CID 122638119

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

(2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid (PubChem CID 122638119) has the molecular formula C23H24F4N2O9S and a molecular weight of 580.51 g/mol. Its IUPAC name is (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid
• PubChem CID: 122638119
• Molecular Formula: C23H24F4N2O9S
• Molecular Weight: 580.51 g/mol
• Exact Mass: 580.11
• IUPAC Name: (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid
• SMILES: COc1cc(S(=O)(=O)N2C[C@H](C[C@H](O)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F
• InChI: InChI=1S/C23H24F4N2O9S/c1-22(2,23(25,26)27)38-21(33)28-12-4-7-18-16(8-12)29(11-13(37-18)9-17(30)20(31)32)39(34,35)14-5-6-15(24)19(10-14)36-3/h4-8,10,13,17,30H,9,11H2,1-3H3,(H,28,33)(H,31,32)/t13-,17-/m0/s1
• InChIKey: FFAWCOBYSZJGSH-GUYCJALGSA-N
• XLogP: 3.52
• TPSA: 151.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid (CID 122638119) is (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid.

What is the SMILES notation for (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid?

The canonical SMILES for (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid is COc1cc(S(=O)(=O)N2C[C@H](C[C@H](O)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F.

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

The InChIKey is FFAWCOBYSZJGSH-GUYCJALGSA-N. The full InChI is InChI=1S/C23H24F4N2O9S/c1-22(2,23(25,26)27)38-21(33)28-12-4-7-18-16(8-12)29(11-13(37-18)9-17(30)20(31)32)39(34,35)14-5-6-15(24)19(10-14)36-3/h4-8,10,13,17,30H,9,11H2,1-3H3,(H,28,33)(H,31,32)/t13-,17-/m0/s1.

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

(2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid has a molecular weight of 580.51 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 122638119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).