3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid

C10H16F3N3O4 — CID 79801337

IUPAC3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid
SMILESCC(C)NC(=O)CNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3N3O4/c1-5(2)15-6(17)4-14-8(20)16-9(3,7(18)19)10(11,12)13/h5H,4H2,1-3H3,(H,15,17)(H,18,19)(H2,14,16,20)
InChIKeyYSUIRRAPOWSVGF-UHFFFAOYSA-N
MW299.25 g/mol
LogP0.22
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid (PubChem CID 79801337) has the molecular formula C10H16F3N3O4 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid
PubChem CID79801337
Molecular FormulaC10H16F3N3O4
Molecular Weight299.25 g/mol
Exact Mass299.11
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid
SMILESCC(C)NC(=O)CNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3N3O4/c1-5(2)15-6(17)4-14-8(20)16-9(3,7(18)19)10(11,12)13/h5H,4H2,1-3H3,(H,15,17)(H,18,19)(H2,14,16,20)
InChIKeyYSUIRRAPOWSVGF-UHFFFAOYSA-N
XLogP0.22
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid
CID 79793400
2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid
CID 16785652
2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793296
3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid
CID 79801292
3,3,3-trifluoro-2-[(2-methoxy-2-methylpropyl)carbamoylamino]-2-methylpropanoic acid
CID 113450651
3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-methylpropanoic acid
CID 79801188
2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 106005369
3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82944077
2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106239078
2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoic acid
CID 61339960
2-(hydrazinecarbonylamino)-N-propan-2-ylacetamide;hydrochloride
CID 146675439
3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
CID 79788617

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid (CID 79801337) is 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid is CC(C)NC(=O)CNC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid?
The InChIKey is YSUIRRAPOWSVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O4/c1-5(2)15-6(17)4-14-8(20)16-9(3,7(18)19)10(11,12)13/h5H,4H2,1-3H3,(H,15,17)(H,18,19)(H2,14,16,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid has a molecular weight of 299.25 g/mol, XLogP of 0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 79801337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).