2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid

C13H22N4O3 — CID 63332428

IUPAC2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCCc1nncn1C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-9(2)13(3,12(19)20)7-11(18)14-6-5-10-16-15-8-17(10)4/h8-9H,5-7H2,1-4H3,(H,14,18)(H,19,20)
InChIKeyBKMNVNCYDYWQKK-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.61
Rot. Bonds7

About 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid

2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 63332428) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID63332428
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCCc1nncn1C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-9(2)13(3,12(19)20)7-11(18)14-6-5-10-16-15-8-17(10)4/h8-9H,5-7H2,1-4H3,(H,14,18)(H,19,20)
InChIKeyBKMNVNCYDYWQKK-UHFFFAOYSA-N
XLogP0.61
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid (CID 63332428) is 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCCc1nncn1C)C(=O)O.
What is the InChIKey of 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is BKMNVNCYDYWQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-9(2)13(3,12(19)20)7-11(18)14-6-5-10-16-15-8-17(10)4/h8-9H,5-7H2,1-4H3,(H,14,18)(H,19,20).
What are the key properties of 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 63332428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).