[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

C21H31NO5 — CID 55307331

IUPAC[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H31NO5/c1-5-6-7-14-26-17-10-8-16(9-11-17)18(23)12-13-20(25)27-15-19(24)22-21(2,3)4/h8-11H,5-7,12-15H2,1-4H3,(H,22,24)
InChIKeyNRZWPQNQVUVMPP-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.68
Rot. Bonds11

About [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (PubChem CID 55307331) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
PubChem CID55307331
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H31NO5/c1-5-6-7-14-26-17-10-8-16(9-11-17)18(23)12-13-20(25)27-15-19(24)22-21(2,3)4/h8-11H,5-7,12-15H2,1-4H3,(H,22,24)
InChIKeyNRZWPQNQVUVMPP-UHFFFAOYSA-N
XLogP3.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55401021
[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 18270300
(2-benzamido-2-oxoethyl) 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 7222142
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42984941
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42966217
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 4833159
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42981383
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 3467304
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16503896
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16958483

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (CID 55307331) is [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is CCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NC(C)(C)C)cc1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The InChIKey is NRZWPQNQVUVMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-5-6-7-14-26-17-10-8-16(9-11-17)18(23)12-13-20(25)27-15-19(24)22-21(2,3)4/h8-11H,5-7,12-15H2,1-4H3,(H,22,24).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate has a molecular weight of 377.48 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is sourced from PubChem (CID 55307331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).