3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid

C9H14F3NO4 — CID 103153021

IUPAC3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
SMILESCOC(CNC(=O)CCC(F)(F)F)CC(=O)O
InChIInChI=1S/C9H14F3NO4/c1-17-6(4-8(15)16)5-13-7(14)2-3-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyFGZHLWMPHVYVJR-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.93
Rot. Bonds7

About 3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid

3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid (PubChem CID 103153021) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
PubChem CID103153021
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
SMILESCOC(CNC(=O)CCC(F)(F)F)CC(=O)O
InChIInChI=1S/C9H14F3NO4/c1-17-6(4-8(15)16)5-13-7(14)2-3-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyFGZHLWMPHVYVJR-UHFFFAOYSA-N
XLogP0.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]butanoic acid
CID 103159562
4-(4-aminopentanoylamino)-3-methoxybutanoic acid
CID 103157265
4-(3-aminobutanoylamino)-3-methoxybutanoic acid
CID 103156918
3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 103153072
3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 103158259
4-[3-(cyclopentanecarbonylamino)propanoylamino]-3-methoxybutanoic acid
CID 103152614
3-methoxy-4-(4-phenoxybutanoylamino)butanoic acid
CID 103152721
3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 103152885
3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid
CID 103153206
4-[[2-(cyclopropylamino)acetyl]amino]-3-methoxybutanoic acid
CID 103157367
3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 103153466
3-methoxy-4-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]butanoic acid
CID 103159951

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The IUPAC name of 3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid (CID 103153021) is 3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid.
What is the SMILES notation for 3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The canonical SMILES for 3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid is COC(CNC(=O)CCC(F)(F)F)CC(=O)O.
What is the InChIKey of 3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The InChIKey is FGZHLWMPHVYVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-17-6(4-8(15)16)5-13-7(14)2-3-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid has a molecular weight of 257.21 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid is sourced from PubChem (CID 103153021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).