4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C7H9F3N2O4 — CID 138533136

IUPAC4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCNC(=O)CC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H9F3N2O4/c1-11-4(13)2-3(5(14)15)12-6(16)7(8,9)10/h3H,2H2,1H3,(H,11,13)(H,12,16)(H,14,15)
InChIKeyMMNYPFZEJPXLKF-UHFFFAOYSA-N
MW242.15 g/mol
LogP-0.75
Rot. Bonds4

About 4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 138533136) has the molecular formula C7H9F3N2O4 and a molecular weight of 242.15 g/mol. Its IUPAC name is 4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID138533136
Molecular FormulaC7H9F3N2O4
Molecular Weight242.15 g/mol
Exact Mass242.05
IUPAC Name4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCNC(=O)CC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H9F3N2O4/c1-11-4(13)2-3(5(14)15)12-6(16)7(8,9)10/h3H,2H2,1H3,(H,11,13)(H,12,16)(H,14,15)
InChIKeyMMNYPFZEJPXLKF-UHFFFAOYSA-N
XLogP-0.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 138533136) is 4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CNC(=O)CC(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is MMNYPFZEJPXLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O4/c1-11-4(13)2-3(5(14)15)12-6(16)7(8,9)10/h3H,2H2,1H3,(H,11,13)(H,12,16)(H,14,15).
What are the key properties of 4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 242.15 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 138533136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).