3-[difluoromethylsulfonyl(methyl)amino]propanoic acid

C5H9F2NO4S — CID 60989446

IUPAC3-[difluoromethylsulfonyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)C(F)F
InChIInChI=1S/C5H9F2NO4S/c1-8(3-2-4(9)10)13(11,12)5(6)7/h5H,2-3H2,1H3,(H,9,10)
InChIKeyWGNJTDRQOISPQE-UHFFFAOYSA-N
MW217.19 g/mol
LogP-0.05
Rot. Bonds5

About 3-[difluoromethylsulfonyl(methyl)amino]propanoic acid

3-[difluoromethylsulfonyl(methyl)amino]propanoic acid (PubChem CID 60989446) has the molecular formula C5H9F2NO4S and a molecular weight of 217.19 g/mol. Its IUPAC name is 3-[difluoromethylsulfonyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[difluoromethylsulfonyl(methyl)amino]propanoic acid
PubChem CID60989446
Molecular FormulaC5H9F2NO4S
Molecular Weight217.19 g/mol
Exact Mass217.02
IUPAC Name3-[difluoromethylsulfonyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)C(F)F
InChIInChI=1S/C5H9F2NO4S/c1-8(3-2-4(9)10)13(11,12)5(6)7/h5H,2-3H2,1H3,(H,9,10)
InChIKeyWGNJTDRQOISPQE-UHFFFAOYSA-N
XLogP-0.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-methylmethanesulfonamido)propanoic acid
CID 39237378
3-[Methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid
CID 130374950
N-dimethyl ammonio propyl perfluoromethane sulfonamido propanoic acid
CID 138395001
3-[Methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoate
CID 141668269
4-[Difluoromethylsulfonyl(methyl)amino]butanoic acid
CID 43151883
Methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate
CID 55029001
Ethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate
CID 55207544
3-[Tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid
CID 60827847
3-[Cyclopropyl(trifluoromethylsulfonyl)amino]propanoic acid
CID 60828655
3-[Tert-butyl(difluoromethylsulfonyl)amino]propanoic acid
CID 60829147
3-[Difluoromethylsulfonyl(propan-2-yl)amino]propanoic acid
CID 60829657
3-[Cyclopropyl(difluoromethylsulfonyl)amino]propanoic acid
CID 60829818

Frequently Asked Questions

What is the IUPAC name of 3-[difluoromethylsulfonyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[difluoromethylsulfonyl(methyl)amino]propanoic acid (CID 60989446) is 3-[difluoromethylsulfonyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[difluoromethylsulfonyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[difluoromethylsulfonyl(methyl)amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)C(F)F.
What is the InChIKey of 3-[difluoromethylsulfonyl(methyl)amino]propanoic acid?
The InChIKey is WGNJTDRQOISPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO4S/c1-8(3-2-4(9)10)13(11,12)5(6)7/h5H,2-3H2,1H3,(H,9,10).
What are the key properties of 3-[difluoromethylsulfonyl(methyl)amino]propanoic acid?
3-[difluoromethylsulfonyl(methyl)amino]propanoic acid has a molecular weight of 217.19 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoromethylsulfonyl(methyl)amino]propanoic acid is sourced from PubChem (CID 60989446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).