(2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

C19H25BrF3NO4 — CID 170082723

About (2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

(2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (PubChem CID 170082723) has the molecular formula C19H25BrF3NO4 and a molecular weight of 468.31 g/mol. Its IUPAC name is (2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
• PubChem CID: 170082723
• Molecular Formula: C19H25BrF3NO4
• Molecular Weight: 468.31 g/mol
• Exact Mass: 467.09
• IUPAC Name: (2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
• SMILES: CN(CCC[C@H](Cc1cc(Br)cc(C(F)(F)F)c1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H25BrF3NO4/c1-18(2,3)28-17(27)24(4)7-5-6-13(16(25)26)8-12-9-14(19(21,22)23)11-15(20)10-12/h9-11,13H,5-8H2,1-4H3,(H,25,26)/t13-/m1/s1
• InChIKey: GDGDKXGUDQRLSB-CYBMUJFWSA-N
• XLogP: 5.36
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.31
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?

The IUPAC name of (2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (CID 170082723) is (2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.

What is the SMILES notation for (2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?

The canonical SMILES for (2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is CN(CCC[C@H](Cc1cc(Br)cc(C(F)(F)F)c1)C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of (2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?

The InChIKey is GDGDKXGUDQRLSB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25BrF3NO4/c1-18(2,3)28-17(27)24(4)7-5-6-13(16(25)26)8-12-9-14(19(21,22)23)11-15(20)10-12/h9-11,13H,5-8H2,1-4H3,(H,25,26)/t13-/m1/s1.

What are the key properties of (2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?

(2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid has a molecular weight of 468.31 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is sourced from PubChem (CID 170082723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).