tert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate

C28H48N2O5 — CID 167108281

IUPACtert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate
SMILESCC(C)(C)OC(=O)CCCCCCC(=O)Nc1ccc(OC(C)(C)CCOC(C)(C)CCN)cc1
InChIInChI=1S/C28H48N2O5/c1-26(2,3)35-25(32)13-11-9-8-10-12-24(31)30-22-14-16-23(17-15-22)34-28(6,7)19-21-33-27(4,5)18-20-29/h14-17H,8-13,18-21,29H2,1-7H3,(H,30,31)
InChIKeyCDOVIEATYCYHMC-UHFFFAOYSA-N
MW492.70 g/mol
LogP6.00
Rot. Bonds16

About tert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate

tert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate (PubChem CID 167108281) has the molecular formula C28H48N2O5 and a molecular weight of 492.70 g/mol. Its IUPAC name is tert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate.

Molecular Properties

Compound Nametert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate
PubChem CID167108281
Molecular FormulaC28H48N2O5
Molecular Weight492.70 g/mol
Exact Mass492.36
IUPAC Nametert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate
SMILESCC(C)(C)OC(=O)CCCCCCC(=O)Nc1ccc(OC(C)(C)CCOC(C)(C)CCN)cc1
InChIInChI=1S/C28H48N2O5/c1-26(2,3)35-25(32)13-11-9-8-10-12-24(31)30-22-14-16-23(17-15-22)34-28(6,7)19-21-33-27(4,5)18-20-29/h14-17H,8-13,18-21,29H2,1-7H3,(H,30,31)
InChIKeyCDOVIEATYCYHMC-UHFFFAOYSA-N
XLogP6.00
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-aminoethoxy)-3-methylbutoxy]-4-methyl-N-(4-methylphenyl)pentanamide
CID 166947124
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501
tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate
CID 106706844
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
4-amino-N-[4-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119262786
tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
CID 67953675
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane
CID 159993199
tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate
CID 111811354
3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxybenzoic acid
CID 137444763
tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate
CID 176887538
methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate
CID 166583715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate?
The IUPAC name of tert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate (CID 167108281) is tert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate.
What is the SMILES notation for tert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate?
The canonical SMILES for tert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate is CC(C)(C)OC(=O)CCCCCCC(=O)Nc1ccc(OC(C)(C)CCOC(C)(C)CCN)cc1.
What is the InChIKey of tert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate?
The InChIKey is CDOVIEATYCYHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O5/c1-26(2,3)35-25(32)13-11-9-8-10-12-24(31)30-22-14-16-23(17-15-22)34-28(6,7)19-21-33-27(4,5)18-20-29/h14-17H,8-13,18-21,29H2,1-7H3,(H,30,31).
What are the key properties of tert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate?
tert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate has a molecular weight of 492.70 g/mol, XLogP of 6.00, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[4-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyanilino]-8-oxooctanoate is sourced from PubChem (CID 167108281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).