3-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]-4-(trifluoromethyl)benzoic acid

C22H24F3NO5 — CID 166746131

About 3-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]-4-(trifluoromethyl)benzoic acid

3-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]-4-(trifluoromethyl)benzoic acid (PubChem CID 166746131) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 3-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]-4-(trifluoromethyl)benzoic acid
• PubChem CID: 166746131
• Molecular Formula: C22H24F3NO5
• Molecular Weight: 439.43 g/mol
• Exact Mass: 439.16
• IUPAC Name: 3-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]-4-(trifluoromethyl)benzoic acid
• SMILES: C[C@@H](CNC(=O)OC(C)(C)C)Oc1ccc(-c2cc(C(=O)O)ccc2C(F)(F)F)cc1
• InChI: InChI=1S/C22H24F3NO5/c1-13(12-26-20(29)31-21(2,3)4)30-16-8-5-14(6-9-16)17-11-15(19(27)28)7-10-18(17)22(23,24)25/h5-11,13H,12H2,1-4H3,(H,26,29)(H,27,28)/t13-/m0/s1
• InChIKey: NJORWFVQJIXEJK-ZDUSSCGKSA-N
• XLogP: 5.36
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]-4-(trifluoromethyl)benzoic acid?

The IUPAC name of 3-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]-4-(trifluoromethyl)benzoic acid (CID 166746131) is 3-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]-4-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 3-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]-4-(trifluoromethyl)benzoic acid?

The canonical SMILES for 3-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]-4-(trifluoromethyl)benzoic acid is C[C@@H](CNC(=O)OC(C)(C)C)Oc1ccc(-c2cc(C(=O)O)ccc2C(F)(F)F)cc1.

What is the InChIKey of 3-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]-4-(trifluoromethyl)benzoic acid?

The InChIKey is NJORWFVQJIXEJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24F3NO5/c1-13(12-26-20(29)31-21(2,3)4)30-16-8-5-14(6-9-16)17-11-15(19(27)28)7-10-18(17)22(23,24)25/h5-11,13H,12H2,1-4H3,(H,26,29)(H,27,28)/t13-/m0/s1.

What are the key properties of 3-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]-4-(trifluoromethyl)benzoic acid?

3-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 439.43 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 166746131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).