methyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C14H27NO6 — CID 59121142

IUPACmethyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOOCCC(C)N(CCC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO6/c1-11(8-10-20-19-6)15(9-7-12(16)18-5)13(17)21-14(2,3)4/h11H,7-10H2,1-6H3
InChIKeyMVFBTMBFABULCG-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.14
Rot. Bonds8

About methyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

methyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 59121142) has the molecular formula C14H27NO6 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID59121142
Molecular FormulaC14H27NO6
Molecular Weight305.37 g/mol
Exact Mass305.18
IUPAC Namemethyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOOCCC(C)N(CCC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO6/c1-11(8-10-20-19-6)15(9-7-12(16)18-5)13(17)21-14(2,3)4/h11H,7-10H2,1-6H3
InChIKeyMVFBTMBFABULCG-UHFFFAOYSA-N
XLogP2.14
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 methyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of methyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 59121142) is methyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COOCCC(C)N(CCC(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is MVFBTMBFABULCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO6/c1-11(8-10-20-19-6)15(9-7-12(16)18-5)13(17)21-14(2,3)4/h11H,7-10H2,1-6H3.
What are the key properties of methyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
methyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 305.37 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 59121142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).