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

C8H13F3N2O3 — CID 79793400

IUPAC3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid
SMILESCCCNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-3-4-12-6(16)13-7(2,5(14)15)8(9,10)11/h3-4H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyJANGTCBKMLHFKP-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.10
Rot. Bonds4

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

3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid (PubChem CID 79793400) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid
PubChem CID79793400
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid
SMILESCCCNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-3-4-12-6(16)13-7(2,5(14)15)8(9,10)11/h3-4H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyJANGTCBKMLHFKP-UHFFFAOYSA-N
XLogP1.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793296
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
2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106239078
3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid
CID 79801914
2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106341376
2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 106005369
3,3,3-trifluoro-2-[(2-methoxy-2-methylpropyl)carbamoylamino]-2-methylpropanoic acid
CID 113450651
1-propyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 2276908
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
3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid
CID 79801337

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid (CID 79793400) is 3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid is CCCNC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid?
The InChIKey is JANGTCBKMLHFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-3-4-12-6(16)13-7(2,5(14)15)8(9,10)11/h3-4H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid has a molecular weight of 242.20 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid is sourced from PubChem (CID 79793400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).