2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid

C20H26F3N3O5 — CID 11374212

About 2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid

2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid (PubChem CID 11374212) has the molecular formula C20H26F3N3O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid
• PubChem CID: 11374212
• Molecular Formula: C20H26F3N3O5
• Molecular Weight: 445.44 g/mol
• Exact Mass: 445.18
• IUPAC Name: 2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid
• SMILES: CCCc1c(OCCCN(C)C(=O)N(C)C(C)C(=O)O)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C20H26F3N3O5/c1-5-7-13-15(9-8-14-16(13)31-24-17(14)20(21,22)23)30-11-6-10-25(3)19(29)26(4)12(2)18(27)28/h8-9,12H,5-7,10-11H2,1-4H3,(H,27,28)
• InChIKey: KTMONRUIZVQGSW-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.44
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid?

The IUPAC name of 2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid (CID 11374212) is 2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid.

What is the SMILES notation for 2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid?

The canonical SMILES for 2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid is CCCc1c(OCCCN(C)C(=O)N(C)C(C)C(=O)O)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of 2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid?

The InChIKey is KTMONRUIZVQGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O5/c1-5-7-13-15(9-8-14-16(13)31-24-17(14)20(21,22)23)30-11-6-10-25(3)19(29)26(4)12(2)18(27)28/h8-9,12H,5-7,10-11H2,1-4H3,(H,27,28).

What are the key properties of 2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid?

2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid has a molecular weight of 445.44 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 11374212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).