3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid

C30H51NO4S2 — CID 87221379

IUPAC3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid
SMILESCCCCN(CCCC)C(=O)C(C)C(C)SCc1cc(CSC(C)C(C)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H51NO4S2/c1-10-12-14-31(15-13-11-2)28(33)20(3)22(5)37-19-25-16-24(17-26(27(25)32)30(7,8)9)18-36-23(6)21(4)29(34)35/h16-17,20-23,32H,10-15,18-19H2,1-9H3,(H,34,35)
InChIKeyFOZADSZSSFFTHE-UHFFFAOYSA-N
MW553.88 g/mol
LogP7.72
Rot. Bonds16

About 3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid

3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid (PubChem CID 87221379) has the molecular formula C30H51NO4S2 and a molecular weight of 553.88 g/mol. Its IUPAC name is 3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid
PubChem CID87221379
Molecular FormulaC30H51NO4S2
Molecular Weight553.88 g/mol
Exact Mass553.33
IUPAC Name3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid
SMILESCCCCN(CCCC)C(=O)C(C)C(C)SCc1cc(CSC(C)C(C)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H51NO4S2/c1-10-12-14-31(15-13-11-2)28(33)20(3)22(5)37-19-25-16-24(17-26(27(25)32)30(7,8)9)18-36-23(6)21(4)29(34)35/h16-17,20-23,32H,10-15,18-19H2,1-9H3,(H,34,35)
InChIKeyFOZADSZSSFFTHE-UHFFFAOYSA-N
XLogP7.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.88
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid with MolForge

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Related Compounds

2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
CID 118862210
2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol
CID 22065486
2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid
CID 22065456
2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine
CID 87221384
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497733
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134
4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497775
4-butyl-2,6-ditert-butylphenol
CID 158079570
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium
CID 59746986

Frequently Asked Questions

What is the IUPAC name of 3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid?
The IUPAC name of 3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid (CID 87221379) is 3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid?
The canonical SMILES for 3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid is CCCCN(CCCC)C(=O)C(C)C(C)SCc1cc(CSC(C)C(C)C(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid?
The InChIKey is FOZADSZSSFFTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO4S2/c1-10-12-14-31(15-13-11-2)28(33)20(3)22(5)37-19-25-16-24(17-26(27(25)32)30(7,8)9)18-36-23(6)21(4)29(34)35/h16-17,20-23,32H,10-15,18-19H2,1-9H3,(H,34,35).
What are the key properties of 3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid?
3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid has a molecular weight of 553.88 g/mol, XLogP of 7.72, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid is sourced from PubChem (CID 87221379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).