2-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid

C13H23F3N2O3 — CID 115431053

IUPAC2-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)NCC(CC)(CC)C(=O)O
InChIInChI=1S/C13H23F3N2O3/c1-4-7-18(9-13(14,15)16)11(21)17-8-12(5-2,6-3)10(19)20/h4-9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyHELGDXGREDRNLV-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.86
Rot. Bonds8

About 2-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid

2-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid (PubChem CID 115431053) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid
PubChem CID115431053
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Name2-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)NCC(CC)(CC)C(=O)O
InChIInChI=1S/C13H23F3N2O3/c1-4-7-18(9-13(14,15)16)11(21)17-8-12(5-2,6-3)10(19)20/h4-9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyHELGDXGREDRNLV-UHFFFAOYSA-N
XLogP2.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid (CID 115431053) is 2-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid is CCCN(CC(F)(F)F)C(=O)NCC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid?
The InChIKey is HELGDXGREDRNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-4-7-18(9-13(14,15)16)11(21)17-8-12(5-2,6-3)10(19)20/h4-9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 2-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid?
2-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid has a molecular weight of 312.33 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 115431053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).