3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid

C9H15F3N2O4 — CID 81081781

IUPAC3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid
SMILESCOCC(NC(=O)N(C)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-14(4-3-9(10,11)12)8(17)13-6(5-18-2)7(15)16/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyRYMLQTOFPJRJSS-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.68
Rot. Bonds6

About 3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid

3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid (PubChem CID 81081781) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid
PubChem CID81081781
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid
SMILESCOCC(NC(=O)N(C)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-14(4-3-9(10,11)12)8(17)13-6(5-18-2)7(15)16/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyRYMLQTOFPJRJSS-UHFFFAOYSA-N
XLogP0.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid (CID 81081781) is 3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid is COCC(NC(=O)N(C)CCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid?
The InChIKey is RYMLQTOFPJRJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-14(4-3-9(10,11)12)8(17)13-6(5-18-2)7(15)16/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid?
3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid has a molecular weight of 272.22 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 81081781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).