3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid

C9H13F3N2O4 — CID 120522738

IUPAC3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-5(2-8(17)18)14-7(16)3-6(15)13-4-9(10,11)12/h5H,2-4H2,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyUOYPMIATBGFKCD-UHFFFAOYSA-N
MW270.21 g/mol
LogP0.03
Rot. Bonds6

About 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid

3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid (PubChem CID 120522738) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid
PubChem CID120522738
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-5(2-8(17)18)14-7(16)3-6(15)13-4-9(10,11)12/h5H,2-4H2,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyUOYPMIATBGFKCD-UHFFFAOYSA-N
XLogP0.03
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid
CID 120537909
4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid
CID 65287156
2-(4-methylpentan-2-ylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 61492256
3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 81072308
3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
CID 43466550
3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid
CID 120520047
3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid
CID 120535817
3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521243
N-[(2R)-1-hydroxypropan-2-yl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 107218513
N'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide
CID 110017592
3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid
CID 64894367
3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 61160050

Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid?
The IUPAC name of 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid (CID 120522738) is 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid?
The canonical SMILES for 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)CC(=O)NCC(F)(F)F.
What is the InChIKey of 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid?
The InChIKey is UOYPMIATBGFKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-5(2-8(17)18)14-7(16)3-6(15)13-4-9(10,11)12/h5H,2-4H2,1H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid?
3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid has a molecular weight of 270.21 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 120522738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).