3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid

C12H13F3N2O3 — CID 79798429

IUPAC3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid
SMILESCN(C(=O)NC(C)(C(=O)O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3N2O3/c1-11(9(18)19,12(13,14)15)16-10(20)17(2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,16,20)(H,18,19)
InChIKeyPJBIJSOCIJOPEQ-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.24
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid (PubChem CID 79798429) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid
PubChem CID79798429
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid
SMILESCN(C(=O)NC(C)(C(=O)O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3N2O3/c1-11(9(18)19,12(13,14)15)16-10(20)17(2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,16,20)(H,18,19)
InChIKeyPJBIJSOCIJOPEQ-UHFFFAOYSA-N
XLogP2.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzamido-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795990
2-anilino-3,3,3-trifluoro-2-methylpropanoic acid
CID 106523306
3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid
CID 79796402
2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 107737206
2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801413
1-methyl-3-nitroso-1-phenylurea
CID 21116436
3-ethenyl-1-methyl-1-phenylurea
CID 108909168
3,3,3-trifluoro-2-methyl-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid
CID 79801254
4-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 62050050
3-tert-butyl-1-methyl-1-(4-methylphenyl)urea
CID 116655410
2-[[cyclopropylmethyl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801582
3,3,3-trifluoro-2-methyl-2-[(4-methylbenzoyl)amino]propanoic acid
CID 79795388

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid (CID 79798429) is 3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid is CN(C(=O)NC(C)(C(=O)O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid?
The InChIKey is PJBIJSOCIJOPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-11(9(18)19,12(13,14)15)16-10(20)17(2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 79798429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).