2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid

C11H18N4O3 — CID 54885922

IUPAC2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid
SMILESCCC(CC)(CC(=O)NCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-3-11(4-2,10(17)18)5-9(16)12-6-8-13-7-14-15-8/h7H,3-6H2,1-2H3,(H,12,16)(H,17,18)(H,13,14,15)
InChIKeyPYVLEXYDLSTPIM-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.70
Rot. Bonds7

About 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid

2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid (PubChem CID 54885922) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid
PubChem CID54885922
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid
SMILESCCC(CC)(CC(=O)NCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-3-11(4-2,10(17)18)5-9(16)12-6-8-13-7-14-15-8/h7H,3-6H2,1-2H3,(H,12,16)(H,17,18)(H,13,14,15)
InChIKeyPYVLEXYDLSTPIM-UHFFFAOYSA-N
XLogP0.70
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid (CID 54885922) is 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid is CCC(CC)(CC(=O)NCc1ncn[nH]1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid?
The InChIKey is PYVLEXYDLSTPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-3-11(4-2,10(17)18)5-9(16)12-6-8-13-7-14-15-8/h7H,3-6H2,1-2H3,(H,12,16)(H,17,18)(H,13,14,15).
What are the key properties of 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid?
2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid is sourced from PubChem (CID 54885922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).