3-[difluoromethylsulfonyl(ethyl)amino]propanoic acid

C6H11F2NO4S — CID 61007011

IUPAC3-[difluoromethylsulfonyl(ethyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)C(F)F
InChIInChI=1S/C6H11F2NO4S/c1-2-9(4-3-5(10)11)14(12,13)6(7)8/h6H,2-4H2,1H3,(H,10,11)
InChIKeyXJPOKSJNBXGCPY-UHFFFAOYSA-N
MW231.22 g/mol
LogP0.34
Rot. Bonds6

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

3-[difluoromethylsulfonyl(ethyl)amino]propanoic acid (PubChem CID 61007011) has the molecular formula C6H11F2NO4S and a molecular weight of 231.22 g/mol. Its IUPAC name is 3-[difluoromethylsulfonyl(ethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[difluoromethylsulfonyl(ethyl)amino]propanoic acid
PubChem CID61007011
Molecular FormulaC6H11F2NO4S
Molecular Weight231.22 g/mol
Exact Mass231.04
IUPAC Name3-[difluoromethylsulfonyl(ethyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)C(F)F
InChIInChI=1S/C6H11F2NO4S/c1-2-9(4-3-5(10)11)14(12,13)6(7)8/h6H,2-4H2,1H3,(H,10,11)
InChIKeyXJPOKSJNBXGCPY-UHFFFAOYSA-N
XLogP0.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 50.34
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
Methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate
CID 55029001
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
3-[Propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid
CID 60829838
3-[Methyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60891739
2-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60951737

Frequently Asked Questions

What is the IUPAC name of 3-[difluoromethylsulfonyl(ethyl)amino]propanoic acid?
The IUPAC name of 3-[difluoromethylsulfonyl(ethyl)amino]propanoic acid (CID 61007011) is 3-[difluoromethylsulfonyl(ethyl)amino]propanoic acid.
What is the SMILES notation for 3-[difluoromethylsulfonyl(ethyl)amino]propanoic acid?
The canonical SMILES for 3-[difluoromethylsulfonyl(ethyl)amino]propanoic acid is CCN(CCC(=O)O)S(=O)(=O)C(F)F.
What is the InChIKey of 3-[difluoromethylsulfonyl(ethyl)amino]propanoic acid?
The InChIKey is XJPOKSJNBXGCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO4S/c1-2-9(4-3-5(10)11)14(12,13)6(7)8/h6H,2-4H2,1H3,(H,10,11).
What are the key properties of 3-[difluoromethylsulfonyl(ethyl)amino]propanoic acid?
3-[difluoromethylsulfonyl(ethyl)amino]propanoic acid has a molecular weight of 231.22 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoromethylsulfonyl(ethyl)amino]propanoic acid is sourced from PubChem (CID 61007011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).