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

C19H30N4O4 — CID 178007512

IUPAC2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate
SMILESCCC(=O)/C=C/C(=O)NCCCCc1cn(CCC(=O)OCC(C)C)nn1
InChIInChI=1S/C19H30N4O4/c1-4-17(24)8-9-18(25)20-11-6-5-7-16-13-23(22-21-16)12-10-19(26)27-14-15(2)3/h8-9,13,15H,4-7,10-12,14H2,1-3H3,(H,20,25)/b9-8+
InChIKeyOXOOIISLURYNKF-CMDGGOBGSA-N
MW378.47 g/mol
LogP1.84
Rot. Bonds13

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

2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate (PubChem CID 178007512) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate
PubChem CID178007512
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate
SMILESCCC(=O)/C=C/C(=O)NCCCCc1cn(CCC(=O)OCC(C)C)nn1
InChIInChI=1S/C19H30N4O4/c1-4-17(24)8-9-18(25)20-11-6-5-7-16-13-23(22-21-16)12-10-19(26)27-14-15(2)3/h8-9,13,15H,4-7,10-12,14H2,1-3H3,(H,20,25)/b9-8+
InChIKeyOXOOIISLURYNKF-CMDGGOBGSA-N
XLogP1.84
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen
CID 178007764
(E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167221489
ethyl 3-(4-pentyltriazol-1-yl)propanoate
CID 139241705
(E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide
CID 163756151
propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
CID 170044800
N-[3-[4-[5-[methyl(propyl)amino]hex-5-enyl]triazol-1-yl]propyl]prop-2-enamide
CID 145272282
ethyl 5-(1-ethyltriazol-4-yl)pentanoate
CID 137386738
ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea
CID 170621416
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
2-methyl-N-[4-[4-(2-methylpropyl)triazol-1-yl]butyl]propanamide
CID 176586839
(Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167420731
(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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate?
The IUPAC name of 2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate (CID 178007512) is 2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate.
What is the SMILES notation for 2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate?
The canonical SMILES for 2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate is CCC(=O)/C=C/C(=O)NCCCCc1cn(CCC(=O)OCC(C)C)nn1.
What is the InChIKey of 2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate?
The InChIKey is OXOOIISLURYNKF-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-4-17(24)8-9-18(25)20-11-6-5-7-16-13-23(22-21-16)12-10-19(26)27-14-15(2)3/h8-9,13,15H,4-7,10-12,14H2,1-3H3,(H,20,25)/b9-8+.
What are the key properties of 2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate?
2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate has a molecular weight of 378.47 g/mol, XLogP of 1.84, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate is sourced from PubChem (CID 178007512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).