2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid

C21H35NO4 — CID 88627032

IUPAC2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1NO)C(=O)O
InChIInChI=1S/C21H35NO4/c1-9-21(10-2,18(24)25)12-13-11-14(19(3,4)5)17(23)15(16(13)22-26)20(6,7)8/h11,22-23,26H,9-10,12H2,1-8H3,(H,24,25)
InChIKeyJMCKFGUJGBUKRY-UHFFFAOYSA-N
MW365.51 g/mol
LogP5.22
Rot. Bonds6

About 2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid

2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid (PubChem CID 88627032) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid
PubChem CID88627032
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1NO)C(=O)O
InChIInChI=1S/C21H35NO4/c1-9-21(10-2,18(24)25)12-13-11-14(19(3,4)5)17(23)15(16(13)22-26)20(6,7)8/h11,22-23,26H,9-10,12H2,1-8H3,(H,24,25)
InChIKeyJMCKFGUJGBUKRY-UHFFFAOYSA-N
XLogP5.22
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.51
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid
CID 91194575
2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
CID 63402911
3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide
CID 141134619
2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol
CID 175116291
3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117415645
3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380
3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid
CID 88752116
3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid
CID 87994184
2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid
CID 139905936
2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid
CID 87078128
4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid
CID 150752133
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid (CID 88627032) is 2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1NO)C(=O)O.
What is the InChIKey of 2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid?
The InChIKey is JMCKFGUJGBUKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-9-21(10-2,18(24)25)12-13-11-14(19(3,4)5)17(23)15(16(13)22-26)20(6,7)8/h11,22-23,26H,9-10,12H2,1-8H3,(H,24,25).
What are the key properties of 2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid?
2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid has a molecular weight of 365.51 g/mol, XLogP of 5.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 88627032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).