[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate

C21H36N2O8 — CID 167144852

IUPAC[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate
SMILESC=CCCN(CC(=O)OOC(=O)CN(CCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N2O8/c1-9-11-13-23(19(27)29-21(6,7)8)15-17(25)31-30-16(24)14-22(12-10-2)18(26)28-20(3,4)5/h9H,1,10-15H2,2-8H3
InChIKeyCZSAPVUVDUUMMB-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.45
Rot. Bonds9

About [2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate

[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate (PubChem CID 167144852) has the molecular formula C21H36N2O8 and a molecular weight of 444.53 g/mol. Its IUPAC name is [2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate.

Molecular Properties

Compound Name[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate
PubChem CID167144852
Molecular FormulaC21H36N2O8
Molecular Weight444.53 g/mol
Exact Mass444.25
IUPAC Name[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate
SMILESC=CCCN(CC(=O)OOC(=O)CN(CCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N2O8/c1-9-11-13-23(19(27)29-21(6,7)8)15-17(25)31-30-16(24)14-22(12-10-2)18(26)28-20(3,4)5/h9H,1,10-15H2,2-8H3
InChIKeyCZSAPVUVDUUMMB-UHFFFAOYSA-N
XLogP3.45
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate?
The IUPAC name of [2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate (CID 167144852) is [2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate.
What is the SMILES notation for [2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate?
The canonical SMILES for [2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate is C=CCCN(CC(=O)OOC(=O)CN(CCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of [2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate?
The InChIKey is CZSAPVUVDUUMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O8/c1-9-11-13-23(19(27)29-21(6,7)8)15-17(25)31-30-16(24)14-22(12-10-2)18(26)28-20(3,4)5/h9H,1,10-15H2,2-8H3.
What are the key properties of [2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate?
[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate has a molecular weight of 444.53 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate is sourced from PubChem (CID 167144852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).