(2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid

C20H32O2S — CID 129395251

IUPAC(2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid
SMILESCCC[C@@](C)(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C20H32O2S/c1-9-10-20(8,17(21)22)23-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7/h11-13H,9-10H2,1-8H3,(H,21,22)/t20-/m1/s1
InChIKeyAMCZUFIBNJETQH-HXUWFJFHSA-N
MW336.54 g/mol
LogP6.02
Rot. Bonds5

About (2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid

(2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid (PubChem CID 129395251) has the molecular formula C20H32O2S and a molecular weight of 336.54 g/mol. Its IUPAC name is (2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid
PubChem CID129395251
Molecular FormulaC20H32O2S
Molecular Weight336.54 g/mol
Exact Mass336.21
IUPAC Name(2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid
SMILESCCC[C@@](C)(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C20H32O2S/c1-9-10-20(8,17(21)22)23-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7/h11-13H,9-10H2,1-8H3,(H,21,22)/t20-/m1/s1
InChIKeyAMCZUFIBNJETQH-HXUWFJFHSA-N
XLogP6.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid
CID 21388414
2-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid
CID 114993515
2-butan-2-ylsulfanyl-2-methylpentanoic acid
CID 114987883
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-butylphenyl)sulfanyloctanoic acid
CID 21388438
2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid
CID 175007618
5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid
CID 142183235
2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 82238928
2-propyl-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 63541225
2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid
CID 68811779
propyl 3,5-ditert-butylbenzoate
CID 70182189
1-(4-tert-butylphenyl)-2-hydroxy-2-methylpentan-1-one
CID 175510955

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid?
The IUPAC name of (2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid (CID 129395251) is (2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid.
What is the SMILES notation for (2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid?
The canonical SMILES for (2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid is CCC[C@@](C)(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of (2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid?
The InChIKey is AMCZUFIBNJETQH-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H32O2S/c1-9-10-20(8,17(21)22)23-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7/h11-13H,9-10H2,1-8H3,(H,21,22)/t20-/m1/s1.
What are the key properties of (2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid?
(2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid has a molecular weight of 336.54 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid is sourced from PubChem (CID 129395251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).