2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid

C14H17F13N2O4S — CID 102598503

IUPAC2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid
SMILESCN(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C14H17F13N2O4S/c1-29(7-8(30)31)5-2-4-28-34(32,33)6-3-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h28H,2-7H2,1H3,(H,30,31)
InChIKeyDPEDKFNZJCKZOD-UHFFFAOYSA-N
MW556.34 g/mol
LogP3.44
Rot. Bonds14

About 2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid

2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid (PubChem CID 102598503) has the molecular formula C14H17F13N2O4S and a molecular weight of 556.34 g/mol. Its IUPAC name is 2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid
PubChem CID102598503
Molecular FormulaC14H17F13N2O4S
Molecular Weight556.34 g/mol
Exact Mass556.07
IUPAC Name2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid
SMILESCN(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C14H17F13N2O4S/c1-29(7-8(30)31)5-2-4-28-34(32,33)6-3-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h28H,2-7H2,1H3,(H,30,31)
InChIKeyDPEDKFNZJCKZOD-UHFFFAOYSA-N
XLogP3.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.34
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid (CID 102598503) is 2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid is CN(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O.
What is the InChIKey of 2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid?
The InChIKey is DPEDKFNZJCKZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F13N2O4S/c1-29(7-8(30)31)5-2-4-28-34(32,33)6-3-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h28H,2-7H2,1H3,(H,30,31).
What are the key properties of 2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid?
2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid has a molecular weight of 556.34 g/mol, XLogP of 3.44, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]amino]acetic acid is sourced from PubChem (CID 102598503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).