methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate

C29H36O3SSi — CID 10743760

IUPACmethyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)[C@H](c1ccccc1)[C@H](C[Si](C)(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C29H36O3SSi/c1-22-16-18-25(19-17-22)33(31)27(21-34(3,4)5)28(24-14-10-7-11-15-24)26(29(30)32-2)20-23-12-8-6-9-13-23/h6-19,26-28H,20-21H2,1-5H3/t26-,27-,28-,33-/m0/s1
InChIKeyZLTVKLCXAZPIJT-JIOPRJIZSA-N
MW492.76 g/mol
LogP6.63
Rot. Bonds10

About methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate

methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate (PubChem CID 10743760) has the molecular formula C29H36O3SSi and a molecular weight of 492.76 g/mol. Its IUPAC name is methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate
PubChem CID10743760
Molecular FormulaC29H36O3SSi
Molecular Weight492.76 g/mol
Exact Mass492.22
IUPAC Namemethyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)[C@H](c1ccccc1)[C@H](C[Si](C)(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C29H36O3SSi/c1-22-16-18-25(19-17-22)33(31)27(21-34(3,4)5)28(24-14-10-7-11-15-24)26(29(30)32-2)20-23-12-8-6-9-13-23/h6-19,26-28H,20-21H2,1-5H3/t26-,27-,28-,33-/m0/s1
InChIKeyZLTVKLCXAZPIJT-JIOPRJIZSA-N
XLogP6.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.76
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate with MolForge

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Related Compounds

methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate
CID 10529595
methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate
CID 10092393
methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate
CID 10545140
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
1-(1-chloro-2-phenylethyl)sulfinyl-4-methylbenzene
CID 10923906
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
(2R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-trimethylsilyloctan-3-ol
CID 10569182
methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate
CID 119053068
methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate
CID 135779869
methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]butanoate
CID 135836169

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate?
The IUPAC name of methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate (CID 10743760) is methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate.
What is the SMILES notation for methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate?
The canonical SMILES for methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate is COC(=O)[C@@H](Cc1ccccc1)[C@H](c1ccccc1)[C@H](C[Si](C)(C)C)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate?
The InChIKey is ZLTVKLCXAZPIJT-JIOPRJIZSA-N. The full InChI is InChI=1S/C29H36O3SSi/c1-22-16-18-25(19-17-22)33(31)27(21-34(3,4)5)28(24-14-10-7-11-15-24)26(29(30)32-2)20-23-12-8-6-9-13-23/h6-19,26-28H,20-21H2,1-5H3/t26-,27-,28-,33-/m0/s1.
What are the key properties of methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate?
methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate has a molecular weight of 492.76 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate is sourced from PubChem (CID 10743760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).