3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid

C12H19N3O4 — CID 103973807

IUPAC3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid
SMILESCCCn1ncnc1CC(C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C12H19N3O4/c1-4-6-15-9(13-8-14-15)7-12(3,10(16)17)11(18)19-5-2/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyLWPPWPRFOFNBKS-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.88
Rot. Bonds7

About 3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid

3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid (PubChem CID 103973807) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid
PubChem CID103973807
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid
SMILESCCCn1ncnc1CC(C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C12H19N3O4/c1-4-6-15-9(13-8-14-15)7-12(3,10(16)17)11(18)19-5-2/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyLWPPWPRFOFNBKS-UHFFFAOYSA-N
XLogP0.88
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid?
The IUPAC name of 3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid (CID 103973807) is 3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid.
What is the SMILES notation for 3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid?
The canonical SMILES for 3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid is CCCn1ncnc1CC(C)(C(=O)O)C(=O)OCC.
What is the InChIKey of 3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid?
The InChIKey is LWPPWPRFOFNBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-4-6-15-9(13-8-14-15)7-12(3,10(16)17)11(18)19-5-2/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid?
3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid is sourced from PubChem (CID 103973807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).