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

C7H13F3N2O4S — CID 103239021

IUPAC3,3,3-trifluoro-2-[[2-(methanesulfonamido)ethylamino]methyl]propanoic acid
SMILESCS(=O)(=O)NCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H13F3N2O4S/c1-17(15,16)12-3-2-11-4-5(6(13)14)7(8,9)10/h5,11-12H,2-4H2,1H3,(H,13,14)
InChIKeyDGEKWVFCONLQAT-UHFFFAOYSA-N
MW278.25 g/mol
LogP-0.61
Rot. Bonds7

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

3,3,3-trifluoro-2-[[2-(methanesulfonamido)ethylamino]methyl]propanoic acid (PubChem CID 103239021) has the molecular formula C7H13F3N2O4S and a molecular weight of 278.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(methanesulfonamido)ethylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(methanesulfonamido)ethylamino]methyl]propanoic acid
PubChem CID103239021
Molecular FormulaC7H13F3N2O4S
Molecular Weight278.25 g/mol
Exact Mass278.05
IUPAC Name3,3,3-trifluoro-2-[[2-(methanesulfonamido)ethylamino]methyl]propanoic acid
SMILESCS(=O)(=O)NCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H13F3N2O4S/c1-17(15,16)12-3-2-11-4-5(6(13)14)7(8,9)10/h5,11-12H,2-4H2,1H3,(H,13,14)
InChIKeyDGEKWVFCONLQAT-UHFFFAOYSA-N
XLogP-0.61
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 5-0.61
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-[[2-(methanesulfonamido)ethylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(methanesulfonamido)ethylamino]methyl]propanoic acid (CID 103239021) is 3,3,3-trifluoro-2-[[2-(methanesulfonamido)ethylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(methanesulfonamido)ethylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(methanesulfonamido)ethylamino]methyl]propanoic acid is CS(=O)(=O)NCCNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(methanesulfonamido)ethylamino]methyl]propanoic acid?
The InChIKey is DGEKWVFCONLQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O4S/c1-17(15,16)12-3-2-11-4-5(6(13)14)7(8,9)10/h5,11-12H,2-4H2,1H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-[[2-(methanesulfonamido)ethylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[2-(methanesulfonamido)ethylamino]methyl]propanoic acid has a molecular weight of 278.25 g/mol, XLogP of -0.61, 7 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-[[2-(methanesulfonamido)ethylamino]methyl]propanoic acid is sourced from PubChem (CID 103239021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).