pentadecyl 2-oxo-2-(propylamino)acetate

C20H39NO3 — CID 6420342

IUPACpentadecyl 2-oxo-2-(propylamino)acetate
SMILESCCCCCCCCCCCCCCCOC(=O)C(=O)NCCC
InChIInChI=1S/C20H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24-20(23)19(22)21-17-4-2/h3-18H2,1-2H3,(H,21,22)
InChIKeyMRKIFDSUIBOAMN-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.15
Rot. Bonds16

About pentadecyl 2-oxo-2-(propylamino)acetate

pentadecyl 2-oxo-2-(propylamino)acetate (PubChem CID 6420342) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is pentadecyl 2-oxo-2-(propylamino)acetate.

Molecular Properties

Compound Namepentadecyl 2-oxo-2-(propylamino)acetate
PubChem CID6420342
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Namepentadecyl 2-oxo-2-(propylamino)acetate
SMILESCCCCCCCCCCCCCCCOC(=O)C(=O)NCCC
InChIInChI=1S/C20H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24-20(23)19(22)21-17-4-2/h3-18H2,1-2H3,(H,21,22)
InChIKeyMRKIFDSUIBOAMN-UHFFFAOYSA-N
XLogP5.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentadecyl 2-oxo-2-(propylamino)acetate?
The IUPAC name of pentadecyl 2-oxo-2-(propylamino)acetate (CID 6420342) is pentadecyl 2-oxo-2-(propylamino)acetate.
What is the SMILES notation for pentadecyl 2-oxo-2-(propylamino)acetate?
The canonical SMILES for pentadecyl 2-oxo-2-(propylamino)acetate is CCCCCCCCCCCCCCCOC(=O)C(=O)NCCC.
What is the InChIKey of pentadecyl 2-oxo-2-(propylamino)acetate?
The InChIKey is MRKIFDSUIBOAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24-20(23)19(22)21-17-4-2/h3-18H2,1-2H3,(H,21,22).
What are the key properties of pentadecyl 2-oxo-2-(propylamino)acetate?
pentadecyl 2-oxo-2-(propylamino)acetate has a molecular weight of 341.54 g/mol, XLogP of 5.15, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-oxo-2-(propylamino)acetate is sourced from PubChem (CID 6420342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).