2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H16F3N3O5S — CID 106341376

IUPAC2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCN(C)S(=O)(=O)CCNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3N3O5S/c1-8(6(16)17,9(10,11)12)14-7(18)13-4-5-21(19,20)15(2)3/h4-5H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyQZULUQGEJAFJMZ-UHFFFAOYSA-N
MW335.30 g/mol
LogP-0.42
Rot. Bonds6

About 2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 106341376) has the molecular formula C9H16F3N3O5S and a molecular weight of 335.30 g/mol. Its IUPAC name is 2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID106341376
Molecular FormulaC9H16F3N3O5S
Molecular Weight335.30 g/mol
Exact Mass335.08
IUPAC Name2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCN(C)S(=O)(=O)CCNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3N3O5S/c1-8(6(16)17,9(10,11)12)14-7(18)13-4-5-21(19,20)15(2)3/h4-5H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyQZULUQGEJAFJMZ-UHFFFAOYSA-N
XLogP-0.42
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methylsulfonyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 61186106
4-Methylsulfonyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63228042
4-Methylsulfonyl-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]butanoic acid
CID 65537769
2-[3-Sulfamoylpropylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266285
3,3,3-Trifluoro-2-methyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]propanoic acid
CID 79789568
2-[(1,1-Dioxothian-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791722
2-[(1,1-Dioxothiolan-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798267
2-[(1,1-Dioxo-1,4-thiazinane-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79800811
3,3,3-Trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
CID 79801186
3,3,3-Trifluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]-2-methylpropanoic acid
CID 79801336
3,3,3-Trifluoro-2-methyl-2-(2-sulfamoylethylcarbamoylamino)propanoic acid
CID 79801577
3,3,3-Trifluoro-2-methyl-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid
CID 79801621

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 106341376) is 2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CN(C)S(=O)(=O)CCNC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is QZULUQGEJAFJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O5S/c1-8(6(16)17,9(10,11)12)14-7(18)13-4-5-21(19,20)15(2)3/h4-5H2,1-3H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 335.30 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 106341376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).