propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate

C16H24N4O4 — CID 170044800

IUPACpropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
SMILESCCCOC(=O)CCn1cc(CNC(=O)/C=C\C(=O)C(C)C)nn1
InChIInChI=1S/C16H24N4O4/c1-4-9-24-16(23)7-8-20-11-13(18-19-20)10-17-15(22)6-5-14(21)12(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,22)/b6-5-
InChIKeyADAHSDFJMXADES-WAYWQWQTSA-N
MW336.39 g/mol
LogP1.02
Rot. Bonds10

About propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate

propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate (PubChem CID 170044800) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Namepropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
PubChem CID170044800
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Namepropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
SMILESCCCOC(=O)CCn1cc(CNC(=O)/C=C\C(=O)C(C)C)nn1
InChIInChI=1S/C16H24N4O4/c1-4-9-24-16(23)7-8-20-11-13(18-19-20)10-17-15(22)6-5-14(21)12(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,22)/b6-5-
InChIKeyADAHSDFJMXADES-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'}

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate?
The IUPAC name of propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate (CID 170044800) is propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate.
What is the SMILES notation for propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate?
The canonical SMILES for propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate is CCCOC(=O)CCn1cc(CNC(=O)/C=C\C(=O)C(C)C)nn1.
What is the InChIKey of propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate?
The InChIKey is ADAHSDFJMXADES-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-4-9-24-16(23)7-8-20-11-13(18-19-20)10-17-15(22)6-5-14(21)12(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,22)/b6-5-.
What are the key properties of propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate?
propyl 3-[4-[[[(Z)-5-methyl-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 propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate is sourced from PubChem (CID 170044800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).