4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid

C12H21F3N2O4 — CID 63834772

IUPAC4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C12H21F3N2O4/c1-9(2)17(6-3-4-10(18)19)11(20)16-5-7-21-8-12(13,14)15/h9H,3-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyHCZWHMYDGQUIQR-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.85
Rot. Bonds9

About 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid

4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid (PubChem CID 63834772) has the molecular formula C12H21F3N2O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid
PubChem CID63834772
Molecular FormulaC12H21F3N2O4
Molecular Weight314.30 g/mol
Exact Mass314.15
IUPAC Name4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C12H21F3N2O4/c1-9(2)17(6-3-4-10(18)19)11(20)16-5-7-21-8-12(13,14)15/h9H,3-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyHCZWHMYDGQUIQR-UHFFFAOYSA-N
XLogP1.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid (CID 63834772) is 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid?
The InChIKey is HCZWHMYDGQUIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O4/c1-9(2)17(6-3-4-10(18)19)11(20)16-5-7-21-8-12(13,14)15/h9H,3-8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid?
4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid has a molecular weight of 314.30 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 63834772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).