2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid

C11H18N4O3 — CID 43619101

IUPAC2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
SMILESCCCC(C)(NC(=O)C(C)n1cncn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-4-5-11(3,10(17)18)14-9(16)8(2)15-7-12-6-13-15/h6-8H,4-5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyQJDYCAWDEUVQKZ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.60
Rot. Bonds6

About 2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid

2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid (PubChem CID 43619101) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
PubChem CID43619101
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
SMILESCCCC(C)(NC(=O)C(C)n1cncn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-4-5-11(3,10(17)18)14-9(16)8(2)15-7-12-6-13-15/h6-8H,4-5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyQJDYCAWDEUVQKZ-UHFFFAOYSA-N
XLogP0.60
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid?
The IUPAC name of 2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid (CID 43619101) is 2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid is CCCC(C)(NC(=O)C(C)n1cncn1)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid?
The InChIKey is QJDYCAWDEUVQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-4-5-11(3,10(17)18)14-9(16)8(2)15-7-12-6-13-15/h6-8H,4-5H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid?
2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 43619101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).