3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid

C8H14F3N3O5S — CID 79801914

IUPAC3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCCCS(N)(=O)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3N3O5S/c1-7(5(15)16,8(9,10)11)14-6(17)13-3-2-4-20(12,18)19/h2-4H2,1H3,(H,15,16)(H2,12,18,19)(H2,13,14,17)
InChIKeyFVPRGBQEPHCAKQ-UHFFFAOYSA-N
MW321.28 g/mol
LogP-0.63
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid (PubChem CID 79801914) has the molecular formula C8H14F3N3O5S and a molecular weight of 321.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid
PubChem CID79801914
Molecular FormulaC8H14F3N3O5S
Molecular Weight321.28 g/mol
Exact Mass321.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCCCS(N)(=O)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3N3O5S/c1-7(5(15)16,8(9,10)11)14-6(17)13-3-2-4-20(12,18)19/h2-4H2,1H3,(H,15,16)(H2,12,18,19)(H2,13,14,17)
InChIKeyFVPRGBQEPHCAKQ-UHFFFAOYSA-N
XLogP-0.63
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793296
2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106239078
2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106341376
3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid
CID 79793400
2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 106005369
3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82944077
3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-methylpropanoic acid
CID 79801188
3-amino-2,2,3-trimethyl-N-(3-sulfamoylpropyl)butanamide
CID 65266947
3,3,3-trifluoro-2-[(2-methoxy-2-methylpropyl)carbamoylamino]-2-methylpropanoic acid
CID 113450651
2,2-difluoro-N-(3-sulfamoylpropyl)acetamide
CID 103514706
2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 106405118
3,3,3-trifluoro-2-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)propanoic acid
CID 79791519

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid (CID 79801914) is 3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid is CC(NC(=O)NCCCS(N)(=O)=O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid?
The InChIKey is FVPRGBQEPHCAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O5S/c1-7(5(15)16,8(9,10)11)14-6(17)13-3-2-4-20(12,18)19/h2-4H2,1H3,(H,15,16)(H2,12,18,19)(H2,13,14,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid has a molecular weight of 321.28 g/mol, XLogP of -0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid is sourced from PubChem (CID 79801914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).