(2R)-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]butanoic acid

C25H28F4N2O8S — CID 118191916

About (2R)-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]butanoic acid

(2R)-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]butanoic acid (PubChem CID 118191916) has the molecular formula C25H28F4N2O8S and a molecular weight of 592.56 g/mol. Its IUPAC name is (2R)-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]butanoic acid.

Molecular Properties

• Compound Name: (2R)-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]butanoic acid
• PubChem CID: 118191916
• Molecular Formula: C25H28F4N2O8S
• Molecular Weight: 592.56 g/mol
• Exact Mass: 592.15
• IUPAC Name: (2R)-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]butanoic acid
• SMILES: CC[C@H](C[C@H]1CN(S(=O)(=O)c2ccc(F)c(OC)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O
• InChI: InChI=1S/C25H28F4N2O8S/c1-5-14(22(32)33)10-16-13-31(40(35,36)17-7-8-18(26)21(12-17)37-4)19-11-15(6-9-20(19)38-16)30-23(34)39-24(2,3)25(27,28)29/h6-9,11-12,14,16H,5,10,13H2,1-4H3,(H,30,34)(H,32,33)/t14-,16+/m1/s1
• InChIKey: QYQJXQYFEDVHQZ-ZBFHGGJFSA-N
• XLogP: 5.18
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-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]butanoic acid?

The IUPAC name of (2R)-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]butanoic acid (CID 118191916) is (2R)-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]butanoic acid.

What is the SMILES notation for (2R)-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]butanoic acid?

The canonical SMILES for (2R)-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]butanoic acid is CC[C@H](C[C@H]1CN(S(=O)(=O)c2ccc(F)c(OC)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O.

What is the InChIKey of (2R)-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]butanoic acid?

The InChIKey is QYQJXQYFEDVHQZ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C25H28F4N2O8S/c1-5-14(22(32)33)10-16-13-31(40(35,36)17-7-8-18(26)21(12-17)37-4)19-11-15(6-9-20(19)38-16)30-23(34)39-24(2,3)25(27,28)29/h6-9,11-12,14,16H,5,10,13H2,1-4H3,(H,30,34)(H,32,33)/t14-,16+/m1/s1.

What are the key properties of (2R)-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]butanoic acid?

(2R)-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]butanoic acid has a molecular weight of 592.56 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-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]butanoic acid is sourced from PubChem (CID 118191916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).