3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide

C23H39NO4 — CID 57015406

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide
SMILESCCC(CO)(CO)NC(=O)CC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H39NO4/c1-9-23(13-25,14-26)24-19(27)10-15(2)16-11-17(21(3,4)5)20(28)18(12-16)22(6,7)8/h11-12,15,25-26,28H,9-10,13-14H2,1-8H3,(H,24,27)
InChIKeyMKWVNEFPGFZLRH-UHFFFAOYSA-N
MW393.57 g/mol
LogP3.73
Rot. Bonds7

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide (PubChem CID 57015406) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide
PubChem CID57015406
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide
SMILESCCC(CO)(CO)NC(=O)CC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H39NO4/c1-9-23(13-25,14-26)24-19(27)10-15(2)16-11-17(21(3,4)5)20(28)18(12-16)22(6,7)8/h11-12,15,25-26,28H,9-10,13-14H2,1-8H3,(H,24,27)
InChIKeyMKWVNEFPGFZLRH-UHFFFAOYSA-N
XLogP3.73
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide (CID 57015406) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide is CCC(CO)(CO)NC(=O)CC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide?
The InChIKey is MKWVNEFPGFZLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO4/c1-9-23(13-25,14-26)24-19(27)10-15(2)16-11-17(21(3,4)5)20(28)18(12-16)22(6,7)8/h11-12,15,25-26,28H,9-10,13-14H2,1-8H3,(H,24,27).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide has a molecular weight of 393.57 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide is sourced from PubChem (CID 57015406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).