4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid

C10H11F3N4O4 — CID 43357075

IUPAC4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
SMILESNC(=O)CC(NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C10H11F3N4O4/c11-10(12,13)6-1-2-17(16-6)4-8(19)15-5(9(20)21)3-7(14)18/h1-2,5H,3-4H2,(H2,14,18)(H,15,19)(H,20,21)
InChIKeyUNSJYYFVPCLJPG-UHFFFAOYSA-N
MW308.22 g/mol
LogP-0.65
Rot. Bonds6

About 4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid

4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid (PubChem CID 43357075) has the molecular formula C10H11F3N4O4 and a molecular weight of 308.22 g/mol. Its IUPAC name is 4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
PubChem CID43357075
Molecular FormulaC10H11F3N4O4
Molecular Weight308.22 g/mol
Exact Mass308.07
IUPAC Name4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
SMILESNC(=O)CC(NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C10H11F3N4O4/c11-10(12,13)6-1-2-17(16-6)4-8(19)15-5(9(20)21)3-7(14)18/h1-2,5H,3-4H2,(H2,14,18)(H,15,19)(H,20,21)
InChIKeyUNSJYYFVPCLJPG-UHFFFAOYSA-N
XLogP-0.65
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid (CID 43357075) is 4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid is NC(=O)CC(NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The InChIKey is UNSJYYFVPCLJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O4/c11-10(12,13)6-1-2-17(16-6)4-8(19)15-5(9(20)21)3-7(14)18/h1-2,5H,3-4H2,(H2,14,18)(H,15,19)(H,20,21).
What are the key properties of 4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid has a molecular weight of 308.22 g/mol, XLogP of -0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43357075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).