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

C13H22N4O3 — CID 60941606

IUPAC2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(NC(=O)CC(C)(C(=O)O)C(C)C)c1nncn1C
InChIInChI=1S/C13H22N4O3/c1-8(2)13(4,12(19)20)6-10(18)15-9(3)11-16-14-7-17(11)5/h7-9H,6H2,1-5H3,(H,15,18)(H,19,20)
InChIKeyZDCRUKHWRSVFNF-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.13
Rot. Bonds6

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

2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 60941606) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID60941606
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(NC(=O)CC(C)(C(=O)O)C(C)C)c1nncn1C
InChIInChI=1S/C13H22N4O3/c1-8(2)13(4,12(19)20)6-10(18)15-9(3)11-16-14-7-17(11)5/h7-9H,6H2,1-5H3,(H,15,18)(H,19,20)
InChIKeyZDCRUKHWRSVFNF-UHFFFAOYSA-N
XLogP1.13
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid (CID 60941606) is 2-methyl-4-[1-(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-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid is CC(NC(=O)CC(C)(C(=O)O)C(C)C)c1nncn1C.
What is the InChIKey of 2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is ZDCRUKHWRSVFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-8(2)13(4,12(19)20)6-10(18)15-9(3)11-16-14-7-17(11)5/h7-9H,6H2,1-5H3,(H,15,18)(H,19,20).
What are the key properties of 2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-[1-(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 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 60941606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).