4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid

C11H10F3N3O4 — CID 43638813

IUPAC4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid
SMILESNC(=O)CC(NC(=O)c1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C11H10F3N3O4/c12-11(13,14)7-2-1-5(4-16-7)9(19)17-6(10(20)21)3-8(15)18/h1-2,4,6H,3H2,(H2,15,18)(H,17,19)(H,20,21)
InChIKeyIWNYDSIRNYSJGS-UHFFFAOYSA-N
MW305.21 g/mol
LogP0.16
Rot. Bonds5

About 4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid

4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid (PubChem CID 43638813) has the molecular formula C11H10F3N3O4 and a molecular weight of 305.21 g/mol. Its IUPAC name is 4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid
PubChem CID43638813
Molecular FormulaC11H10F3N3O4
Molecular Weight305.21 g/mol
Exact Mass305.06
IUPAC Name4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid
SMILESNC(=O)CC(NC(=O)c1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C11H10F3N3O4/c12-11(13,14)7-2-1-5(4-16-7)9(19)17-6(10(20)21)3-8(15)18/h1-2,4,6H,3H2,(H2,15,18)(H,17,19)(H,20,21)
InChIKeyIWNYDSIRNYSJGS-UHFFFAOYSA-N
XLogP0.16
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid (CID 43638813) is 4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid is NC(=O)CC(NC(=O)c1ccc(C(F)(F)F)nc1)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid?
The InChIKey is IWNYDSIRNYSJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O4/c12-11(13,14)7-2-1-5(4-16-7)9(19)17-6(10(20)21)3-8(15)18/h1-2,4,6H,3H2,(H2,15,18)(H,17,19)(H,20,21).
What are the key properties of 4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid?
4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid has a molecular weight of 305.21 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 43638813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).