(2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

C11H19F3N2O3 — CID 55009615

IUPAC(2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)N(CC(F)(F)F)C(C)C)C(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-6(2)8(9(17)18)15-10(19)16(7(3)4)5-11(12,13)14/h6-8H,5H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyIRBXKKZLFJELHK-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.08
Rot. Bonds5

About (2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

(2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (PubChem CID 55009615) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
PubChem CID55009615
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name(2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)N(CC(F)(F)F)C(C)C)C(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-6(2)8(9(17)18)15-10(19)16(7(3)4)5-11(12,13)14/h6-8H,5H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyIRBXKKZLFJELHK-UHFFFAOYSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (CID 55009615) is (2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is CC(C)C(NC(=O)N(CC(F)(F)F)C(C)C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The InChIKey is IRBXKKZLFJELHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-6(2)8(9(17)18)15-10(19)16(7(3)4)5-11(12,13)14/h6-8H,5H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of (2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 55009615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).