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

C12H20N4O3 — CID 54895552

IUPAC2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-8(2)12(3,11(18)19)5-10(17)13-6-9-15-14-7-16(9)4/h7-8H,5-6H2,1-4H3,(H,13,17)(H,18,19)
InChIKeyNKBGIYTVYQPYSL-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.57
Rot. Bonds6

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

2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 54895552) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID54895552
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-8(2)12(3,11(18)19)5-10(17)13-6-9-15-14-7-16(9)4/h7-8H,5-6H2,1-4H3,(H,13,17)(H,18,19)
InChIKeyNKBGIYTVYQPYSL-UHFFFAOYSA-N
XLogP0.57
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid (CID 54895552) is 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCc1nncn1C)C(=O)O.
What is the InChIKey of 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is NKBGIYTVYQPYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(2)12(3,11(18)19)5-10(17)13-6-9-15-14-7-16(9)4/h7-8H,5-6H2,1-4H3,(H,13,17)(H,18,19).
What are the key properties of 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 54895552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).