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

C20H26F3N3O5 — CID 11374212

IUPAC2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid
SMILESCCCc1c(OCCCN(C)C(=O)N(C)C(C)C(=O)O)ccc2c(C(F)(F)F)noc12
InChIInChI=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)
InChIKeyKTMONRUIZVQGSW-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.02
Rot. Bonds9

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 Name2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid
PubChem CID11374212
Molecular FormulaC20H26F3N3O5
Molecular Weight445.44 g/mol
Exact Mass445.18
IUPAC Name2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid
SMILESCCCc1c(OCCCN(C)C(=O)N(C)C(C)C(=O)O)ccc2c(C(F)(F)F)noc12
InChIInChI=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)
InChIKeyKTMONRUIZVQGSW-UHFFFAOYSA-N
XLogP4.02
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).