[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate

C21H31NO6 — CID 19691843

IUPAC[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate
SMILESCC(C(=O)c1ccc(OOC(=O)CC(C)(C)C)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO6/c1-14(22(8)19(25)26-21(5,6)7)18(24)15-9-11-16(12-10-15)27-28-17(23)13-20(2,3)4/h9-12,14H,13H2,1-8H3
InChIKeyVGURGAZDSCJKCL-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.40
Rot. Bonds6

About [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate

[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate (PubChem CID 19691843) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate.

Molecular Properties

Compound Name[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate
PubChem CID19691843
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate
SMILESCC(C(=O)c1ccc(OOC(=O)CC(C)(C)C)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO6/c1-14(22(8)19(25)26-21(5,6)7)18(24)15-9-11-16(12-10-15)27-28-17(23)13-20(2,3)4/h9-12,14H,13H2,1-8H3
InChIKeyVGURGAZDSCJKCL-UHFFFAOYSA-N
XLogP4.40
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate?
The IUPAC name of [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate (CID 19691843) is [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate.
What is the SMILES notation for [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate?
The canonical SMILES for [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate is CC(C(=O)c1ccc(OOC(=O)CC(C)(C)C)cc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate?
The InChIKey is VGURGAZDSCJKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-14(22(8)19(25)26-21(5,6)7)18(24)15-9-11-16(12-10-15)27-28-17(23)13-20(2,3)4/h9-12,14H,13H2,1-8H3.
What are the key properties of [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate?
[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate has a molecular weight of 393.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]phenyl] 3,3-dimethylbutaneperoxoate is sourced from PubChem (CID 19691843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).