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

C17H26N4O4 — CID 167420692

IUPAC2-methylpropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
SMILESCC(C)COC(=O)CCn1cc(CNC(=O)/C=C\C(=O)C(C)C)nn1
InChIInChI=1S/C17H26N4O4/c1-12(2)11-25-17(24)7-8-21-10-14(19-20-21)9-18-16(23)6-5-15(22)13(3)4/h5-6,10,12-13H,7-9,11H2,1-4H3,(H,18,23)/b6-5-
InChIKeyHZJLXXFMGAOTFU-WAYWQWQTSA-N
MW350.42 g/mol
LogP1.26
Rot. Bonds10

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

2-methylpropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate (PubChem CID 167420692) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-methylpropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
PubChem CID167420692
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name2-methylpropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
SMILESCC(C)COC(=O)CCn1cc(CNC(=O)/C=C\C(=O)C(C)C)nn1
InChIInChI=1S/C17H26N4O4/c1-12(2)11-25-17(24)7-8-21-10-14(19-20-21)9-18-16(23)6-5-15(22)13(3)4/h5-6,10,12-13H,7-9,11H2,1-4H3,(H,18,23)/b6-5-
InChIKeyHZJLXXFMGAOTFU-WAYWQWQTSA-N
XLogP1.26
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.26
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 2-methylpropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate?
The IUPAC name of 2-methylpropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate (CID 167420692) is 2-methylpropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate.
What is the SMILES notation for 2-methylpropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate?
The canonical SMILES for 2-methylpropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate is CC(C)COC(=O)CCn1cc(CNC(=O)/C=C\C(=O)C(C)C)nn1.
What is the InChIKey of 2-methylpropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate?
The InChIKey is HZJLXXFMGAOTFU-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-12(2)11-25-17(24)7-8-21-10-14(19-20-21)9-18-16(23)6-5-15(22)13(3)4/h5-6,10,12-13H,7-9,11H2,1-4H3,(H,18,23)/b6-5-.
What are the key properties of 2-methylpropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate?
2-methylpropyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate has a molecular weight of 350.42 g/mol, XLogP of 1.26, 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)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate is sourced from PubChem (CID 167420692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).