methyl 4-(hexadecylamino)-4-oxobutanoate

C21H41NO3 — CID 3322722

IUPACmethyl 4-(hexadecylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20(23)17-18-21(24)25-2/h3-19H2,1-2H3,(H,22,23)
InChIKeyVSXUFVPXYUETHX-UHFFFAOYSA-N
MW355.56 g/mol
LogP5.54
Rot. Bonds18

About methyl 4-(hexadecylamino)-4-oxobutanoate

methyl 4-(hexadecylamino)-4-oxobutanoate (PubChem CID 3322722) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is methyl 4-(hexadecylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(hexadecylamino)-4-oxobutanoate
PubChem CID3322722
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Namemethyl 4-(hexadecylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20(23)17-18-21(24)25-2/h3-19H2,1-2H3,(H,22,23)
InChIKeyVSXUFVPXYUETHX-UHFFFAOYSA-N
XLogP5.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(hexadecylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-(hexadecylamino)-4-oxobutanoate (CID 3322722) is methyl 4-(hexadecylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(hexadecylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(hexadecylamino)-4-oxobutanoate is CCCCCCCCCCCCCCCCNC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-(hexadecylamino)-4-oxobutanoate?
The InChIKey is VSXUFVPXYUETHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20(23)17-18-21(24)25-2/h3-19H2,1-2H3,(H,22,23).
What are the key properties of methyl 4-(hexadecylamino)-4-oxobutanoate?
methyl 4-(hexadecylamino)-4-oxobutanoate has a molecular weight of 355.56 g/mol, XLogP of 5.54, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hexadecylamino)-4-oxobutanoate is sourced from PubChem (CID 3322722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).