(2S)-2-[[(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]methyl]-3-hydroxy-2-methylpropanoic acid

C25H28F4N2O9S — CID 131990505

About (2S)-2-[[(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]methyl]-3-hydroxy-2-methylpropanoic acid

(2S)-2-[[(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]methyl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 131990505) has the molecular formula C25H28F4N2O9S and a molecular weight of 608.56 g/mol. Its IUPAC name is (2S)-2-[[(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]methyl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(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]methyl]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 131990505
• Molecular Formula: C25H28F4N2O9S
• Molecular Weight: 608.56 g/mol
• Exact Mass: 608.15
• IUPAC Name: (2S)-2-[[(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]methyl]-3-hydroxy-2-methylpropanoic acid
• SMILES: COc1cc(S(=O)(=O)N2C[C@H](C[C@@](C)(CO)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F
• InChI: InChI=1S/C25H28F4N2O9S/c1-23(2,25(27,28)29)40-22(35)30-14-5-8-19-18(9-14)31(12-15(39-19)11-24(3,13-32)21(33)34)41(36,37)16-6-7-17(26)20(10-16)38-4/h5-10,15,32H,11-13H2,1-4H3,(H,30,35)(H,33,34)/t15-,24-/m0/s1
• InChIKey: PXUGERSAGSADFP-OWJWWREXSA-N
• XLogP: 4.15
• TPSA: 151.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(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]methyl]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[[(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]methyl]-3-hydroxy-2-methylpropanoic acid (CID 131990505) is (2S)-2-[[(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]methyl]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(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]methyl]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S)-2-[[(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]methyl]-3-hydroxy-2-methylpropanoic acid is COc1cc(S(=O)(=O)N2C[C@H](C[C@@](C)(CO)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F.

What is the InChIKey of (2S)-2-[[(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]methyl]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is PXUGERSAGSADFP-OWJWWREXSA-N. The full InChI is InChI=1S/C25H28F4N2O9S/c1-23(2,25(27,28)29)40-22(35)30-14-5-8-19-18(9-14)31(12-15(39-19)11-24(3,13-32)21(33)34)41(36,37)16-6-7-17(26)20(10-16)38-4/h5-10,15,32H,11-13H2,1-4H3,(H,30,35)(H,33,34)/t15-,24-/m0/s1.

What are the key properties of (2S)-2-[[(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]methyl]-3-hydroxy-2-methylpropanoic acid?

(2S)-2-[[(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]methyl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 608.56 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(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]methyl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 131990505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).