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

C11H19F3N2O6S — CID 122071225

IUPAC2-[2-acetamidoethyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid
SMILESCC(=O)NCCN(C(C)C(=O)O)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H19F3N2O6S/c1-8(10(18)19)16(4-3-15-9(2)17)23(20,21)6-5-22-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyIDXYABPFTXLJFA-UHFFFAOYSA-N
MW364.34 g/mol
LogP-0.19
Rot. Bonds10

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

2-[2-acetamidoethyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid (PubChem CID 122071225) has the molecular formula C11H19F3N2O6S and a molecular weight of 364.34 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid
PubChem CID122071225
Molecular FormulaC11H19F3N2O6S
Molecular Weight364.34 g/mol
Exact Mass364.09
IUPAC Name2-[2-acetamidoethyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid
SMILESCC(=O)NCCN(C(C)C(=O)O)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H19F3N2O6S/c1-8(10(18)19)16(4-3-15-9(2)17)23(20,21)6-5-22-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyIDXYABPFTXLJFA-UHFFFAOYSA-N
XLogP-0.19
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
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-[2-acetamidoethyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid (CID 122071225) is 2-[2-acetamidoethyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid is CC(=O)NCCN(C(C)C(=O)O)S(=O)(=O)CCOCC(F)(F)F.
What is the InChIKey of 2-[2-acetamidoethyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid?
The InChIKey is IDXYABPFTXLJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O6S/c1-8(10(18)19)16(4-3-15-9(2)17)23(20,21)6-5-22-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[2-acetamidoethyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid?
2-[2-acetamidoethyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid has a molecular weight of 364.34 g/mol, XLogP of -0.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]amino]propanoic acid is sourced from PubChem (CID 122071225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).