(2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C26H27F6NO8S — CID 159433577

About (2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

(2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 159433577) has the molecular formula C26H27F6NO8S and a molecular weight of 627.56 g/mol. Its IUPAC name is (2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 159433577
• Molecular Formula: C26H27F6NO8S
• Molecular Weight: 627.56 g/mol
• Exact Mass: 627.14
• IUPAC Name: (2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CC(C)(OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](C[C@](C)(CO)C(=O)O)O2)C(F)(F)F
• InChI: InChI=1S/C26H27F6NO8S/c1-23(2,26(30,31)32)41-21(35)10-15-7-8-20-19(9-15)33(13-17(40-20)12-24(3,14-34)22(36)37)42(38,39)18-6-4-5-16(11-18)25(27,28)29/h4-9,11,17,34H,10,12-14H2,1-3H3,(H,36,37)/t17-,24+/m0/s1
• InChIKey: LRHDLXFWMBEREG-BXKMTCNYSA-N
• XLogP: 4.56
• TPSA: 130.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.56
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of (2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 159433577) is (2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for (2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for (2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CC(C)(OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](C[C@](C)(CO)C(=O)O)O2)C(F)(F)F.

What is the InChIKey of (2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is LRHDLXFWMBEREG-BXKMTCNYSA-N. The full InChI is InChI=1S/C26H27F6NO8S/c1-23(2,26(30,31)32)41-21(35)10-15-7-8-20-19(9-15)33(13-17(40-20)12-24(3,14-34)22(36)37)42(38,39)18-6-4-5-16(11-18)25(27,28)29/h4-9,11,17,34H,10,12-14H2,1-3H3,(H,36,37)/t17-,24+/m0/s1.

What are the key properties of (2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

(2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 627.56 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 159433577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).