ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate

C20H39NO3 — CID 158137325

IUPACethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate
SMILESCCCCCCC(=O)CCCCC[C@H](NC(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H39NO3/c1-6-8-9-11-14-17(22)15-12-10-13-16-18(19(23)24-7-2)21-20(3,4)5/h18,21H,6-16H2,1-5H3/t18-/m0/s1
InChIKeyTWYFRMNPRYZNFU-SFHVURJKSA-N
MW341.54 g/mol
LogP4.80
Rot. Bonds14

About ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate

ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate (PubChem CID 158137325) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate
PubChem CID158137325
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Nameethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate
SMILESCCCCCCC(=O)CCCCC[C@H](NC(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H39NO3/c1-6-8-9-11-14-17(22)15-12-10-13-16-18(19(23)24-7-2)21-20(3,4)5/h18,21H,6-16H2,1-5H3/t18-/m0/s1
InChIKeyTWYFRMNPRYZNFU-SFHVURJKSA-N
XLogP4.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate
CID 160643442
ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate
CID 58421162
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate
CID 53253667
(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
ethyl 2-hexyl-3,5-dioxododecanoate
CID 71425449
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane
CID 143896151
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2R)-2-methyltetradecanoate
CID 163045577
25-hydroxyhexatetracontan-21-one
CID 163029416
methyl (2S)-2-methylnonanoate
CID 12525304
ethyl 2-hexyloctanoate
CID 18373010

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate?
The IUPAC name of ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate (CID 158137325) is ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate.
What is the SMILES notation for ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate?
The canonical SMILES for ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate is CCCCCCC(=O)CCCCC[C@H](NC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate?
The InChIKey is TWYFRMNPRYZNFU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H39NO3/c1-6-8-9-11-14-17(22)15-12-10-13-16-18(19(23)24-7-2)21-20(3,4)5/h18,21H,6-16H2,1-5H3/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate?
ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate has a molecular weight of 341.54 g/mol, XLogP of 4.80, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate is sourced from PubChem (CID 158137325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).