4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C11H18N4O4 — CID 83102220

IUPAC4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCOc1n[nH]c(NC(=O)CC(C)(C(=O)O)C(C)C)n1
InChIInChI=1S/C11H18N4O4/c1-6(2)11(3,8(17)18)5-7(16)12-9-13-10(19-4)15-14-9/h6H,5H2,1-4H3,(H,17,18)(H2,12,13,14,15,16)
InChIKeyLSQUFHUVIUUAGL-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.89
Rot. Bonds6

About 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 83102220) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID83102220
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCOc1n[nH]c(NC(=O)CC(C)(C(=O)O)C(C)C)n1
InChIInChI=1S/C11H18N4O4/c1-6(2)11(3,8(17)18)5-7(16)12-9-13-10(19-4)15-14-9/h6H,5H2,1-4H3,(H,17,18)(H2,12,13,14,15,16)
InChIKeyLSQUFHUVIUUAGL-UHFFFAOYSA-N
XLogP0.89
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 83102220) is 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is COc1n[nH]c(NC(=O)CC(C)(C(=O)O)C(C)C)n1.
What is the InChIKey of 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is LSQUFHUVIUUAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-6(2)11(3,8(17)18)5-7(16)12-9-13-10(19-4)15-14-9/h6H,5H2,1-4H3,(H,17,18)(H2,12,13,14,15,16).
What are the key properties of 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 270.29 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 83102220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).