2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid

C26H34O4S — CID 138649224

IUPAC2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCC[C@H](C(=O)c1ccc(SC)cc1)[C@H](CC)c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C26H34O4S/c1-8-21(22(9-2)23(27)18-10-12-20(31-7)13-11-18)19-14-16(3)24(17(4)15-19)30-26(5,6)25(28)29/h10-15,21-22H,8-9H2,1-7H3,(H,28,29)/t21-,22+/m1/s1
InChIKeyQGDROOXILQZQLB-YADHBBJMSA-N
MW442.62 g/mol
LogP6.67
Rot. Bonds10

About 2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 138649224) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid
PubChem CID138649224
Molecular FormulaC26H34O4S
Molecular Weight442.62 g/mol
Exact Mass442.22
IUPAC Name2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCC[C@H](C(=O)c1ccc(SC)cc1)[C@H](CC)c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C26H34O4S/c1-8-21(22(9-2)23(27)18-10-12-20(31-7)13-11-18)19-14-16(3)24(17(4)15-19)30-26(5,6)25(28)29/h10-15,21-22H,8-9H2,1-7H3,(H,28,29)/t21-,22+/m1/s1
InChIKeyQGDROOXILQZQLB-YADHBBJMSA-N
XLogP6.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[2,6-dimethyl-4-[(2R,3R)-3-(4-methylsulfanylbenzoyl)pentan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649147
2-[2,6-dimethyl-4-[3-methyl-4-(4-methylsulfanylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138648565
2-[2,6-dimethyl-4-[(2S,3R)-3-methyl-4-(4-methylsulfanylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649140
2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid
CID 166766366
2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649664
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid
CID 24781285
2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid
CID 159779236
ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 138649355
bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 67253887
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-phenylmethoxypropyl]phenoxy]-2-methylpropanoic acid
CID 24780973
2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338999
2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 146606264

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid (CID 138649224) is 2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid is CC[C@H](C(=O)c1ccc(SC)cc1)[C@H](CC)c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is QGDROOXILQZQLB-YADHBBJMSA-N. The full InChI is InChI=1S/C26H34O4S/c1-8-21(22(9-2)23(27)18-10-12-20(31-7)13-11-18)19-14-16(3)24(17(4)15-19)30-26(5,6)25(28)29/h10-15,21-22H,8-9H2,1-7H3,(H,28,29)/t21-,22+/m1/s1.
What are the key properties of 2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 442.62 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 138649224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).