2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid

C13H23F3N2O3 — CID 79264413

IUPAC2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid
SMILESCC(C)(C)CC(C)(C)NC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-11(2,3)7-12(4,5)17-10(21)18(6-9(19)20)8-13(14,15)16/h6-8H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyNMLYEQJMVKLFHR-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.86
Rot. Bonds5

About 2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid

2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid (PubChem CID 79264413) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid
PubChem CID79264413
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Name2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid
SMILESCC(C)(C)CC(C)(C)NC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-11(2,3)7-12(4,5)17-10(21)18(6-9(19)20)8-13(14,15)16/h6-8H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyNMLYEQJMVKLFHR-UHFFFAOYSA-N
XLogP2.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid (CID 79264413) is 2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid is CC(C)(C)CC(C)(C)NC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid?
The InChIKey is NMLYEQJMVKLFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-11(2,3)7-12(4,5)17-10(21)18(6-9(19)20)8-13(14,15)16/h6-8H2,1-5H3,(H,17,21)(H,19,20).
What are the key properties of 2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid?
2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid has a molecular weight of 312.33 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoroethyl(2,4,4-trimethylpentan-2-ylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 79264413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).