4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid

C12H20F3NO4 — CID 60826281

IUPAC4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-9(2)16(6-3-4-11(18)19)10(17)5-7-20-8-12(13,14)15/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyAWIRUVCACMMQRU-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.06
Rot. Bonds9

About 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid

4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid (PubChem CID 60826281) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
PubChem CID60826281
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Name4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-9(2)16(6-3-4-11(18)19)10(17)5-7-20-8-12(13,14)15/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyAWIRUVCACMMQRU-UHFFFAOYSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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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Related Compounds

4-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
CID 43359982
4-[3-Ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875525
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 54898493
4-[Propan-2-yl(3,3,3-trifluoropropanoyl)amino]butanoic acid
CID 54926281
Methyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate
CID 54942514
3-[Tert-butyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 60825761
3-[Propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 60831772
3-[Cyclopropyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 60844904
4-[Propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
CID 61171962
4-[Propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 61491146
2-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
CID 61818632
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
CID 62822254

Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid (CID 60826281) is 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)CCOCC(F)(F)F.
What is the InChIKey of 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid?
The InChIKey is AWIRUVCACMMQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-9(2)16(6-3-4-11(18)19)10(17)5-7-20-8-12(13,14)15/h9H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid?
4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid has a molecular weight of 299.29 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid is sourced from PubChem (CID 60826281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).