3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid

C12H20F3NO4 — CID 60825761

IUPAC3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-11(2,3)16(6-4-10(18)19)9(17)5-7-20-8-12(13,14)15/h4-8H2,1-3H3,(H,18,19)
InChIKeyLKDIISLIJBKKKR-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.06
Rot. Bonds7

About 3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid

3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid (PubChem CID 60825761) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
PubChem CID60825761
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Name3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-11(2,3)16(6-4-10(18)19)9(17)5-7-20-8-12(13,14)15/h4-8H2,1-3H3,(H,18,19)
InChIKeyLKDIISLIJBKKKR-UHFFFAOYSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
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 3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid (CID 60825761) is 3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)CCOCC(F)(F)F.
What is the InChIKey of 3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
The InChIKey is LKDIISLIJBKKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-11(2,3)16(6-4-10(18)19)9(17)5-7-20-8-12(13,14)15/h4-8H2,1-3H3,(H,18,19).
What are the key properties of 3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid has a molecular weight of 299.29 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid is sourced from PubChem (CID 60825761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).