2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate

C16H24N4O4 — CID 163476000

IUPAC2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
SMILESCCC(=O)/C=C\C(=O)NCc1cn(CCC(=O)OCC(C)C)nn1
InChIInChI=1S/C16H24N4O4/c1-4-14(21)5-6-15(22)17-9-13-10-20(19-18-13)8-7-16(23)24-11-12(2)3/h5-6,10,12H,4,7-9,11H2,1-3H3,(H,17,22)/b6-5-
InChIKeyCALIDUUXMSPWNU-WAYWQWQTSA-N
MW336.39 g/mol
LogP1.02
Rot. Bonds10

About 2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate

2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate (PubChem CID 163476000) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
PubChem CID163476000
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
SMILESCCC(=O)/C=C\C(=O)NCc1cn(CCC(=O)OCC(C)C)nn1
InChIInChI=1S/C16H24N4O4/c1-4-14(21)5-6-15(22)17-9-13-10-20(19-18-13)8-7-16(23)24-11-12(2)3/h5-6,10,12H,4,7-9,11H2,1-3H3,(H,17,22)/b6-5-
InChIKeyCALIDUUXMSPWNU-WAYWQWQTSA-N
XLogP1.02
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate 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-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate?
The IUPAC name of 2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate (CID 163476000) is 2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate.
What is the SMILES notation for 2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate?
The canonical SMILES for 2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate is CCC(=O)/C=C\C(=O)NCc1cn(CCC(=O)OCC(C)C)nn1.
What is the InChIKey of 2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate?
The InChIKey is CALIDUUXMSPWNU-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-4-14(21)5-6-15(22)17-9-13-10-20(19-18-13)8-7-16(23)24-11-12(2)3/h5-6,10,12H,4,7-9,11H2,1-3H3,(H,17,22)/b6-5-.
What are the key properties of 2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate?
2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate has a molecular weight of 336.39 g/mol, XLogP of 1.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[4-[[[(Z)-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate is sourced from PubChem (CID 163476000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).