2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid

C9H16F3NO5S — CID 122072818

IUPAC2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid
SMILESCC(CN(C)S(=O)(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO5S/c1-7(8(14)15)5-13(2)19(16,17)4-3-18-6-9(10,11)12/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyXJTZCXQBOMWAPX-UHFFFAOYSA-N
MW307.29 g/mol
LogP0.55
Rot. Bonds8

About 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid

2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid (PubChem CID 122072818) has the molecular formula C9H16F3NO5S and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid
PubChem CID122072818
Molecular FormulaC9H16F3NO5S
Molecular Weight307.29 g/mol
Exact Mass307.07
IUPAC Name2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid
SMILESCC(CN(C)S(=O)(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO5S/c1-7(8(14)15)5-13(2)19(16,17)4-3-18-6-9(10,11)12/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyXJTZCXQBOMWAPX-UHFFFAOYSA-N
XLogP0.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid (CID 122072818) is 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid is CC(CN(C)S(=O)(=O)CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid?
The InChIKey is XJTZCXQBOMWAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO5S/c1-7(8(14)15)5-13(2)19(16,17)4-3-18-6-9(10,11)12/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid has a molecular weight of 307.29 g/mol, XLogP of 0.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid is sourced from PubChem (CID 122072818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).