tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate

C24H45NO4 — CID 149247722

IUPACtert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate
SMILESCC(C)(C)CCC(=O)NCCCCCC(=O)CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO4/c1-23(2,3)18-17-21(27)25-19-13-9-11-15-20(26)14-10-7-8-12-16-22(28)29-24(4,5)6/h7-19H2,1-6H3,(H,25,27)
InChIKeyXNKZAPVLZKDREK-UHFFFAOYSA-N
MW411.63 g/mol
LogP5.74
Rot. Bonds15

About tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate

tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate (PubChem CID 149247722) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate.

Molecular Properties

Compound Nametert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate
PubChem CID149247722
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Nametert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate
SMILESCC(C)(C)CCC(=O)NCCCCCC(=O)CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO4/c1-23(2,3)18-17-21(27)25-19-13-9-11-15-20(26)14-10-7-8-12-16-22(28)29-24(4,5)6/h7-19H2,1-6H3,(H,25,27)
InChIKeyXNKZAPVLZKDREK-UHFFFAOYSA-N
XLogP5.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.74
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

3-(tert-butylamino)-N-(11,11-dimethyl-8-oxododecyl)propanamide
CID 164953894
N-(5,5-dimethylhexyl)-4,4-dimethylpentanamide
CID 59197749
tert-butyl N-[6-[[6-[[6-[[6-[[18-[(6-amino-6-oxohexyl)amino]-6,12,18-trioxooctadecyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 100969493
tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312672
tert-butyl 14-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-14-oxotetradecanoate
CID 139593577
tert-butyl 6-oxotetradecanoate
CID 134901927
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate
CID 58260359
N-(5,5-dimethylhexyl)-6,6-dimethylheptanamide
CID 155613162
tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
CID 166068916
tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
CID 121333119
N-(3,3-dimethylbutyl)-11,11-dimethyl-4-oxododecanamide
CID 165080443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate?
The IUPAC name of tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate (CID 149247722) is tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate.
What is the SMILES notation for tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate?
The canonical SMILES for tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate is CC(C)(C)CCC(=O)NCCCCCC(=O)CCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate?
The InChIKey is XNKZAPVLZKDREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4/c1-23(2,3)18-17-21(27)25-19-13-9-11-15-20(26)14-10-7-8-12-16-22(28)29-24(4,5)6/h7-19H2,1-6H3,(H,25,27).
What are the key properties of tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate?
tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate has a molecular weight of 411.63 g/mol, XLogP of 5.74, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate is sourced from PubChem (CID 149247722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).