2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid

C11H18N4O3 — CID 54886068

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)NCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-7(2)11(3,10(17)18)4-9(16)12-5-8-13-6-14-15-8/h6-7H,4-5H2,1-3H3,(H,12,16)(H,17,18)(H,13,14,15)
InChIKeyCXUSRXJHHYFGOK-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.56
Rot. Bonds6

About 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid

2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid (PubChem CID 54886068) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid
PubChem CID54886068
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)NCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-7(2)11(3,10(17)18)4-9(16)12-5-8-13-6-14-15-8/h6-7H,4-5H2,1-3H3,(H,12,16)(H,17,18)(H,13,14,15)
InChIKeyCXUSRXJHHYFGOK-UHFFFAOYSA-N
XLogP0.56
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid (CID 54886068) is 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid is CC(C)C(C)(CC(=O)NCc1ncn[nH]1)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid?
The InChIKey is CXUSRXJHHYFGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7(2)11(3,10(17)18)4-9(16)12-5-8-13-6-14-15-8/h6-7H,4-5H2,1-3H3,(H,12,16)(H,17,18)(H,13,14,15).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoic acid is sourced from PubChem (CID 54886068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).