2-[2-acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid

C9H15F3N2O5S — CID 120605808

IUPAC2-[2-acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid
SMILESCC(=O)NCCN(C(C)C(=O)O)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C9H15F3N2O5S/c1-6(8(16)17)14(4-3-13-7(2)15)20(18,19)5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyKVDIHFMTXXZXIW-UHFFFAOYSA-N
MW320.29 g/mol
LogP-0.21
Rot. Bonds7

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

2-[2-acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid (PubChem CID 120605808) has the molecular formula C9H15F3N2O5S and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-[2-acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid
PubChem CID120605808
Molecular FormulaC9H15F3N2O5S
Molecular Weight320.29 g/mol
Exact Mass320.07
IUPAC Name2-[2-acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid
SMILESCC(=O)NCCN(C(C)C(=O)O)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C9H15F3N2O5S/c1-6(8(16)17)14(4-3-13-7(2)15)20(18,19)5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyKVDIHFMTXXZXIW-UHFFFAOYSA-N
XLogP-0.21
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid (CID 120605808) is 2-[2-acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid is CC(=O)NCCN(C(C)C(=O)O)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2-[2-acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid?
The InChIKey is KVDIHFMTXXZXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O5S/c1-6(8(16)17)14(4-3-13-7(2)15)20(18,19)5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[2-acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid?
2-[2-acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid has a molecular weight of 320.29 g/mol, XLogP of -0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 120605808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).