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

C15H29NO6 — CID 59121143

IUPACmethyl 3-[(2-methyl-4-methylperoxybutan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOOCCC(C)(C)N(CCC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO6/c1-14(2,3)22-13(18)16(10-8-12(17)19-6)15(4,5)9-11-21-20-7/h8-11H2,1-7H3
InChIKeyCATHUIMXANVRPG-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.53
Rot. Bonds8

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

methyl 3-[(2-methyl-4-methylperoxybutan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 59121143) has the molecular formula C15H29NO6 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 3-[(2-methyl-4-methylperoxybutan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-4-methylperoxybutan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID59121143
Molecular FormulaC15H29NO6
Molecular Weight319.40 g/mol
Exact Mass319.20
IUPAC Namemethyl 3-[(2-methyl-4-methylperoxybutan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOOCCC(C)(C)N(CCC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO6/c1-14(2,3)22-13(18)16(10-8-12(17)19-6)15(4,5)9-11-21-20-7/h8-11H2,1-7H3
InChIKeyCATHUIMXANVRPG-UHFFFAOYSA-N
XLogP2.53
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.53
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-[(2-methyl-4-methylperoxybutan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of methyl 3-[(2-methyl-4-methylperoxybutan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 59121143) is methyl 3-[(2-methyl-4-methylperoxybutan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[(2-methyl-4-methylperoxybutan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[(2-methyl-4-methylperoxybutan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COOCCC(C)(C)N(CCC(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2-methyl-4-methylperoxybutan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is CATHUIMXANVRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO6/c1-14(2,3)22-13(18)16(10-8-12(17)19-6)15(4,5)9-11-21-20-7/h8-11H2,1-7H3.
What are the key properties of methyl 3-[(2-methyl-4-methylperoxybutan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
methyl 3-[(2-methyl-4-methylperoxybutan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 319.40 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-4-methylperoxybutan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 59121143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).