3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid

C9H17F3N2O4S — CID 138395001

IUPAC3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid
SMILESCN(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-13(2)5-3-6-14(7-4-8(15)16)19(17,18)9(10,11)12/h3-7H2,1-2H3,(H,15,16)
InChIKeyPFTHXXFGNXBSHQ-UHFFFAOYSA-N
MW306.31 g/mol
LogP0.56
Rot. Bonds8

About 3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid

3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid (PubChem CID 138395001) has the molecular formula C9H17F3N2O4S and a molecular weight of 306.31 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid
PubChem CID138395001
Molecular FormulaC9H17F3N2O4S
Molecular Weight306.31 g/mol
Exact Mass306.09
IUPAC Name3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid
SMILESCN(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-13(2)5-3-6-14(7-4-8(15)16)19(17,18)9(10,11)12/h3-7H2,1-2H3,(H,15,16)
InChIKeyPFTHXXFGNXBSHQ-UHFFFAOYSA-N
XLogP0.56
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

PFSMbtB n=3
CID 139594618
Carboxyethyl dimethyl ammoniopropyl perfluorobutane sulfonamide
CID 139595456
PFSMbtB n=5
CID 139596417
N-[3-(Dimethylamino)propyl]-N-[(tridecafluorohexyl)sulfonyl]-beta-alanine
CID 11017145
N-[3-(Dimethylamino)propyl]-N-[(nonafluorobutyl)sulfonyl]-beta-alanine
CID 15251601
N-(2-Carboxyethyl)-3-(N-(2-carboxyethyl)-perfluorohexylsulfonamido)-N,N-dimethylpropan-1-aminium
CID 15936195
N-[3-(Dimethylamino)propyl]-N-[(pentadecafluoroheptyl)sulfonyl]-beta-alanine
CID 138394389
N-[3-(Dimethylamino)propyl]-N-[(heptadecafluorooctyl)sulfonyl]-beta-alanine
CID 138394391
N-[3-(Dimethylamino)propyl]-N-[(undecafluoropentyl)sulfonyl]-beta-alanine
CID 138394392
Perfluorobutanesulfonamido betaine carboxylate
CID 138394450
qaPFSMn n=4
CID 138394451
N-(2-Carboxyethyl)-3-((2-carboxyethyl)((nonafluorobutyl)sulfonyl)amino)-N,N-dimethylpropan-1-aminium
CID 138394452

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid (CID 138395001) is 3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid is CN(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid?
The InChIKey is PFTHXXFGNXBSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O4S/c1-13(2)5-3-6-14(7-4-8(15)16)19(17,18)9(10,11)12/h3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid?
3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid has a molecular weight of 306.31 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 138395001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).