4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid

C24H27F3N2O5 — CID 71203476

About 4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid

4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid (PubChem CID 71203476) has the molecular formula C24H27F3N2O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is 4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid
• PubChem CID: 71203476
• Molecular Formula: C24H27F3N2O5
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.19
• IUPAC Name: 4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid
• SMILES: CC[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H27F3N2O5/c1-5-18(14-6-8-16(9-7-14)21(31)32)28-20(30)19(29-22(33)34-23(2,3)4)15-10-12-17(13-11-15)24(25,26)27/h6-13,18-19H,5H2,1-4H3,(H,28,30)(H,29,33)(H,31,32)/t18-,19?/m1/s1
• InChIKey: PUYWVULBPDQWPM-MRTLOADZSA-N
• XLogP: 5.24
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid?

The IUPAC name of 4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid (CID 71203476) is 4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid.

What is the SMILES notation for 4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid?

The canonical SMILES for 4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid is CC[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid?

The InChIKey is PUYWVULBPDQWPM-MRTLOADZSA-N. The full InChI is InChI=1S/C24H27F3N2O5/c1-5-18(14-6-8-16(9-7-14)21(31)32)28-20(30)19(29-22(33)34-23(2,3)4)15-10-12-17(13-11-15)24(25,26)27/h6-13,18-19H,5H2,1-4H3,(H,28,30)(H,29,33)(H,31,32)/t18-,19?/m1/s1.

What are the key properties of 4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid?

4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid has a molecular weight of 480.48 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid is sourced from PubChem (CID 71203476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).