3,3,3-trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid

C12H21F3N2O3 — CID 79801130

IUPAC3,3,3-trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid
SMILESCC(C)CC(C)N(C)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-7(2)6-8(3)17(5)10(20)16-11(4,9(18)19)12(13,14)15/h7-8H,6H2,1-5H3,(H,16,20)(H,18,19)
InChIKeyDGRUESUIXDWPJY-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.47
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid (PubChem CID 79801130) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid
PubChem CID79801130
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid
SMILESCC(C)CC(C)N(C)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-7(2)6-8(3)17(5)10(20)16-11(4,9(18)19)12(13,14)15/h7-8H,6H2,1-5H3,(H,16,20)(H,18,19)
InChIKeyDGRUESUIXDWPJY-UHFFFAOYSA-N
XLogP2.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid (CID 79801130) is 3,3,3-trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid is CC(C)CC(C)N(C)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid?
The InChIKey is DGRUESUIXDWPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-7(2)6-8(3)17(5)10(20)16-11(4,9(18)19)12(13,14)15/h7-8H,6H2,1-5H3,(H,16,20)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.47, 5 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(4-methylpentan-2-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 79801130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).