2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen

C15H24N4O4 — CID 178007764

IUPAC2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen
SMILESCC(=O)/C=C\C(=O)NCc1cn(CCC(=O)OCC(C)C)nn1.[H][H]
InChIInChI=1S/C15H22N4O4.H2/c1-11(2)10-23-15(22)6-7-19-9-13(17-18-19)8-16-14(21)5-4-12(3)20;/h4-5,9,11H,6-8,10H2,1-3H3,(H,16,21);1H/b5-4-;
InChIKeyXZFJGGFADWDYQS-MKWAYWHRSA-N
MW324.38 g/mol
LogP0.87
Rot. Bonds9

About 2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen

2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen (PubChem CID 178007764) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen.

Molecular Properties

Compound Name2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen
PubChem CID178007764
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen
SMILESCC(=O)/C=C\C(=O)NCc1cn(CCC(=O)OCC(C)C)nn1.[H][H]
InChIInChI=1S/C15H22N4O4.H2/c1-11(2)10-23-15(22)6-7-19-9-13(17-18-19)8-16-14(21)5-4-12(3)20;/h4-5,9,11H,6-8,10H2,1-3H3,(H,16,21);1H/b5-4-;
InChIKeyXZFJGGFADWDYQS-MKWAYWHRSA-N
XLogP0.87
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.87
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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Related Compounds

propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
CID 170044800
2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate
CID 178007512
(Z)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167420656
(Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167420731
(E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167221489
ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide
CID 178007945
ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol
CID 167491560
4,4-dimethyl-N-[[1-(5-oxopentyl)triazol-4-yl]methyl]pentanamide
CID 155323027
ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate
CID 82208989
ethyl 3-(4-pentyltriazol-1-yl)propanoate
CID 139241705
ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal
CID 171554916
N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide
CID 176953322

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen?
The IUPAC name of 2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen (CID 178007764) is 2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen.
What is the SMILES notation for 2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen?
The canonical SMILES for 2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen is CC(=O)/C=C\C(=O)NCc1cn(CCC(=O)OCC(C)C)nn1.[H][H].
What is the InChIKey of 2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen?
The InChIKey is XZFJGGFADWDYQS-MKWAYWHRSA-N. The full InChI is InChI=1S/C15H22N4O4.H2/c1-11(2)10-23-15(22)6-7-19-9-13(17-18-19)8-16-14(21)5-4-12(3)20;/h4-5,9,11H,6-8,10H2,1-3H3,(H,16,21);1H/b5-4-;.
What are the key properties of 2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen?
2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen has a molecular weight of 324.38 g/mol, XLogP of 0.87, 9 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-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen is sourced from PubChem (CID 178007764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).