3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid

C7H12F3NO4S — CID 60829838

IUPAC3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-5(2)11(4-3-6(12)13)16(14,15)7(8,9)10/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyFZLAWHIOJGPKMO-UHFFFAOYSA-N
MW263.24 g/mol
LogP1.02
Rot. Bonds5

About 3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid

3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid (PubChem CID 60829838) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is 3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid
PubChem CID60829838
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-5(2)11(4-3-6(12)13)16(14,15)7(8,9)10/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyFZLAWHIOJGPKMO-UHFFFAOYSA-N
XLogP1.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid (CID 60829838) is 3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid is CC(C)N(CCC(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid?
The InChIKey is FZLAWHIOJGPKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-5(2)11(4-3-6(12)13)16(14,15)7(8,9)10/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid?
3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid has a molecular weight of 263.24 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 60829838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).