3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid

C13H17F11N2O4S — CID 138394392

IUPAC3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid
SMILESCN(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F11N2O4S/c1-25(2)5-3-6-26(7-4-8(27)28)31(29,30)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h3-7H2,1-2H3,(H,27,28)
InChIKeyJCMFYPBVZPTDNQ-UHFFFAOYSA-N
MW506.33 g/mol
LogP3.11
Rot. Bonds12

About 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid

3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid (PubChem CID 138394392) has the molecular formula C13H17F11N2O4S and a molecular weight of 506.33 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid
PubChem CID138394392
Molecular FormulaC13H17F11N2O4S
Molecular Weight506.33 g/mol
Exact Mass506.07
IUPAC Name3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid
SMILESCN(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F11N2O4S/c1-25(2)5-3-6-26(7-4-8(27)28)31(29,30)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h3-7H2,1-2H3,(H,27,28)
InChIKeyJCMFYPBVZPTDNQ-UHFFFAOYSA-N
XLogP3.11
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-propanaminium, n-(2-carboxyethyl)-n,n-dimethyl-3-(methyl((3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfonyl)amino)-, inner salt
CID 3034769
PFSMbtB n=6
CID 15936209
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
Sodium 3-{[3-(dimethylamino)propyl][(tridecafluorohexyl)sulfonyl]amino}propanoate
CID 138394390
N-[3-(Dimethylamino)propyl]-N-[(heptadecafluorooctyl)sulfonyl]-beta-alanine
CID 138394391
Perfluorobutanesulfonamido betaine carboxylate
CID 138394450

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid (CID 138394392) is 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid is CN(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid?
The InChIKey is JCMFYPBVZPTDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F11N2O4S/c1-25(2)5-3-6-26(7-4-8(27)28)31(29,30)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h3-7H2,1-2H3,(H,27,28).
What are the key properties of 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid?
3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid has a molecular weight of 506.33 g/mol, XLogP of 3.11, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 138394392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).