[(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate

C25H42O4SSi — CID 10950727

IUPAC[(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)O[C@@H](CC)[C@@H](C)C(=O)SCc1ccccc1
InChIInChI=1S/C25H42O4SSi/c1-10-21(19(4)24(27)30-17-20-15-13-12-14-16-20)28-23(26)18(3)22(11-2)29-31(8,9)25(5,6)7/h12-16,18-19,21-22H,10-11,17H2,1-9H3/t18-,19+,21-,22-/m0/s1
InChIKeyMNQUGIHKJPYDFH-MXNKGDRCSA-N
MW466.76 g/mol
LogP6.84
Rot. Bonds11

About [(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate

[(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate (PubChem CID 10950727) has the molecular formula C25H42O4SSi and a molecular weight of 466.76 g/mol. Its IUPAC name is [(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate.

Molecular Properties

Compound Name[(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
PubChem CID10950727
Molecular FormulaC25H42O4SSi
Molecular Weight466.76 g/mol
Exact Mass466.26
IUPAC Name[(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)O[C@@H](CC)[C@@H](C)C(=O)SCc1ccccc1
InChIInChI=1S/C25H42O4SSi/c1-10-21(19(4)24(27)30-17-20-15-13-12-14-16-20)28-23(26)18(3)22(11-2)29-31(8,9)25(5,6)7/h12-16,18-19,21-22H,10-11,17H2,1-9H3/t18-,19+,21-,22-/m0/s1
InChIKeyMNQUGIHKJPYDFH-MXNKGDRCSA-N
XLogP6.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.76
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
CID 11516497
propan-2-yl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-phenylpent-4-enoate
CID 44195384
2-Oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate
CID 59067563
2-Oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate
CID 59067565
Methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate
CID 173604936
tert-butyl (3R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfanylbutanoate
CID 10742378
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate
CID 101051233
S-tert-butyl (3S,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate
CID 134930458
S-tert-butyl (3R,4R)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypentanethioate
CID 134930717
diethyl 2-methyl-2-[(5Z)-4-phenyl-5-(trimethylsilylmethylidene)-2H-thiophen-2-yl]propanedioate
CID 164679266
[(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 11145683
Diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate
CID 15021956

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate?
The IUPAC name of [(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate (CID 10950727) is [(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate.
What is the SMILES notation for [(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate?
The canonical SMILES for [(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)O[C@@H](CC)[C@@H](C)C(=O)SCc1ccccc1.
What is the InChIKey of [(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate?
The InChIKey is MNQUGIHKJPYDFH-MXNKGDRCSA-N. The full InChI is InChI=1S/C25H42O4SSi/c1-10-21(19(4)24(27)30-17-20-15-13-12-14-16-20)28-23(26)18(3)22(11-2)29-31(8,9)25(5,6)7/h12-16,18-19,21-22H,10-11,17H2,1-9H3/t18-,19+,21-,22-/m0/s1.
What are the key properties of [(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate?
[(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate has a molecular weight of 466.76 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate is sourced from PubChem (CID 10950727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).