3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid

C8H15F3N2O4S — CID 114175666

IUPAC3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid
SMILESCS(=O)(=O)NCCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H15F3N2O4S/c1-18(16,17)13-4-2-3-12-5-6(7(14)15)8(9,10)11/h6,12-13H,2-5H2,1H3,(H,14,15)
InChIKeyQDPKVSZMUIBQIB-UHFFFAOYSA-N
MW292.28 g/mol
LogP-0.22
Rot. Bonds8

About 3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid

3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid (PubChem CID 114175666) has the molecular formula C8H15F3N2O4S and a molecular weight of 292.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid
PubChem CID114175666
Molecular FormulaC8H15F3N2O4S
Molecular Weight292.28 g/mol
Exact Mass292.07
IUPAC Name3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid
SMILESCS(=O)(=O)NCCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H15F3N2O4S/c1-18(16,17)13-4-2-3-12-5-6(7(14)15)8(9,10)11/h6,12-13H,2-5H2,1H3,(H,14,15)
InChIKeyQDPKVSZMUIBQIB-UHFFFAOYSA-N
XLogP-0.22
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid (CID 114175666) is 3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid is CS(=O)(=O)NCCCNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid?
The InChIKey is QDPKVSZMUIBQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O4S/c1-18(16,17)13-4-2-3-12-5-6(7(14)15)8(9,10)11/h6,12-13H,2-5H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid has a molecular weight of 292.28 g/mol, XLogP of -0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[3-(methanesulfonamido)propylamino]methyl]propanoic acid is sourced from PubChem (CID 114175666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).