2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid

C9H15F3N2O3 — CID 115518169

IUPAC2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid
SMILESCC(=O)NC(CNCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-6(15)14-7(8(16)17)5-13-4-2-3-9(10,11)12/h7,13H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyXQOXFSKCLVLOEH-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.51
Rot. Bonds7

About 2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid

2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid (PubChem CID 115518169) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid
PubChem CID115518169
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid
SMILESCC(=O)NC(CNCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-6(15)14-7(8(16)17)5-13-4-2-3-9(10,11)12/h7,13H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyXQOXFSKCLVLOEH-UHFFFAOYSA-N
XLogP0.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(2,2-dimethylpropylamino)propanoic acid
CID 64583872
2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid
CID 106036472
2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid
CID 113326445
2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid
CID 64581277
2-acetamido-3-(3-phenoxypropylamino)propanoic acid
CID 64580883
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367
2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid
CID 114616873
2-amino-3-(4,4,4-trifluorobutylamino)propanamide
CID 103261924
2-acetamido-3-(2-but-3-enoxyethylamino)propanoic acid
CID 106402035
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
1,1,1-trifluoro-3-(4,4,4-trifluorobutylamino)propan-2-ol
CID 115518334
2-acetamido-3-(2-cyclopentyloxyethylamino)propanoic acid
CID 64582086

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid?
The IUPAC name of 2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid (CID 115518169) is 2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid is CC(=O)NC(CNCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid?
The InChIKey is XQOXFSKCLVLOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-6(15)14-7(8(16)17)5-13-4-2-3-9(10,11)12/h7,13H,2-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid?
2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid has a molecular weight of 256.22 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid is sourced from PubChem (CID 115518169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).