prop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate

C14H20N4O4 — CID 167490837

IUPACprop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate
SMILESC=CCOC(=O)CCn1cc(CNC(=O)CCC(C)=O)nn1
InChIInChI=1S/C14H20N4O4/c1-3-8-22-14(21)6-7-18-10-12(16-17-18)9-15-13(20)5-4-11(2)19/h3,10H,1,4-9H2,2H3,(H,15,20)
InChIKeyOQNUAHIXSZJGEP-UHFFFAOYSA-N
MW308.34 g/mol
LogP0.38
Rot. Bonds10

About prop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate

prop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate (PubChem CID 167490837) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is prop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate
PubChem CID167490837
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Nameprop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate
SMILESC=CCOC(=O)CCn1cc(CNC(=O)CCC(C)=O)nn1
InChIInChI=1S/C14H20N4O4/c1-3-8-22-14(21)6-7-18-10-12(16-17-18)9-15-13(20)5-4-11(2)19/h3,10H,1,4-9H2,2H3,(H,15,20)
InChIKeyOQNUAHIXSZJGEP-UHFFFAOYSA-N
XLogP0.38
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(4-{[[(allyloxy)carbonyl](methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide hydrochloride
CID 56747698
(4R)-4-(4-{[[(allyloxy)carbonyl](methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide hydrochloride
CID 56753199
Prop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate
CID 163902809
N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxopentanamide
CID 166975492
Methylsulfanylmethyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate
CID 166975529
N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide
CID 167413173
2-Methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate
CID 167420742
2-Methylpropyl 3-[4-[[(5-methyl-4-oxohexanoyl)amino]methyl]triazol-1-yl]propanoate
CID 167420785
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]-4-oxopentanamide
CID 167455272
Ethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate
CID 167455278
4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]pentanamide
CID 167491086
N-[[1-[3-(ethylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide
CID 167491275

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate?
The IUPAC name of prop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate (CID 167490837) is prop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate.
What is the SMILES notation for prop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate?
The canonical SMILES for prop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate is C=CCOC(=O)CCn1cc(CNC(=O)CCC(C)=O)nn1.
What is the InChIKey of prop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate?
The InChIKey is OQNUAHIXSZJGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-3-8-22-14(21)6-7-18-10-12(16-17-18)9-15-13(20)5-4-11(2)19/h3,10H,1,4-9H2,2H3,(H,15,20).
What are the key properties of prop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate?
prop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate has a molecular weight of 308.34 g/mol, XLogP of 0.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[4-[(4-oxopentanoylamino)methyl]triazol-1-yl]propanoate is sourced from PubChem (CID 167490837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).