2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid

C26H35NO5S — CID 21414163

IUPAC2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1cc(CN2C(=O)C3C4CC(SCC(=O)O)C(C4)C3C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H35NO5S/c1-25(2,3)16-7-13(8-17(22(16)30)26(4,5)6)11-27-23(31)20-14-9-15(21(20)24(27)32)18(10-14)33-12-19(28)29/h7-8,14-15,18,20-21,30H,9-12H2,1-6H3,(H,28,29)
InChIKeyCAGZWKJXYHKEHI-UHFFFAOYSA-N
MW473.64 g/mol
LogP4.31
Rot. Bonds5

About 2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid

2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid (PubChem CID 21414163) has the molecular formula C26H35NO5S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid
PubChem CID21414163
Molecular FormulaC26H35NO5S
Molecular Weight473.64 g/mol
Exact Mass473.22
IUPAC Name2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1cc(CN2C(=O)C3C4CC(SCC(=O)O)C(C4)C3C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H35NO5S/c1-25(2,3)16-7-13(8-17(22(16)30)26(4,5)6)11-27-23(31)20-14-9-15(21(20)24(27)32)18(10-14)33-12-19(28)29/h7-8,14-15,18,20-21,30H,9-12H2,1-6H3,(H,28,29)
InChIKeyCAGZWKJXYHKEHI-UHFFFAOYSA-N
XLogP4.31
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid
CID 21414164
4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21414171
4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21414167
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 23526118
2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid
CID 22065456
1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane
CID 144956151
methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10570588
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenol
CID 751703
methyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate
CID 15287671
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
2-[(1R,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 51980319

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid (CID 21414163) is 2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid is CC(C)(C)c1cc(CN2C(=O)C3C4CC(SCC(=O)O)C(C4)C3C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid?
The InChIKey is CAGZWKJXYHKEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5S/c1-25(2,3)16-7-13(8-17(22(16)30)26(4,5)6)11-27-23(31)20-14-9-15(21(20)24(27)32)18(10-14)33-12-19(28)29/h7-8,14-15,18,20-21,30H,9-12H2,1-6H3,(H,28,29).
What are the key properties of 2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid?
2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid has a molecular weight of 473.64 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid is sourced from PubChem (CID 21414163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).