tetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate

C28H47NO3 — CID 91707416

IUPACtetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C28H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-32-28(31)22-18-21-27(30)29-24-25(2)26-19-15-14-16-20-26/h14-16,19-20,25H,3-13,17-18,21-24H2,1-2H3,(H,29,30)
InChIKeyMCUZXYWGBZSWBK-UHFFFAOYSA-N
MW445.69 g/mol
LogP7.32
Rot. Bonds20

About tetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate

tetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate (PubChem CID 91707416) has the molecular formula C28H47NO3 and a molecular weight of 445.69 g/mol. Its IUPAC name is tetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate.

Molecular Properties

Compound Nametetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate
PubChem CID91707416
Molecular FormulaC28H47NO3
Molecular Weight445.69 g/mol
Exact Mass445.36
IUPAC Nametetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C28H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-32-28(31)22-18-21-27(30)29-24-25(2)26-19-15-14-16-20-26/h14-16,19-20,25H,3-13,17-18,21-24H2,1-2H3,(H,29,30)
InChIKeyMCUZXYWGBZSWBK-UHFFFAOYSA-N
XLogP7.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.69
LogP ≤ 57.32
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 tetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The IUPAC name of tetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate (CID 91707416) is tetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate.
What is the SMILES notation for tetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The canonical SMILES for tetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate is CCCCCCCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1.
What is the InChIKey of tetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The InChIKey is MCUZXYWGBZSWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-32-28(31)22-18-21-27(30)29-24-25(2)26-19-15-14-16-20-26/h14-16,19-20,25H,3-13,17-18,21-24H2,1-2H3,(H,29,30).
What are the key properties of tetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
tetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate has a molecular weight of 445.69 g/mol, XLogP of 7.32, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 5-oxo-5-(2-phenylpropylamino)pentanoate is sourced from PubChem (CID 91707416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).