methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate

C28H36O2Si2 — CID 101269072

IUPACmethyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate
SMILESCOC(=O)[C@H]([C@@H](c1ccccc1)[Si](C)(C)c1ccccc1)[C@H](C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C28H36O2Si2/c1-22(31(3,4)24-18-12-8-13-19-24)26(28(29)30-2)27(23-16-10-7-11-17-23)32(5,6)25-20-14-9-15-21-25/h7-22,26-27H,1-6H3/t22-,26-,27+/m0/s1
InChIKeySZNJZAMMBAGRKG-WDDWZANVSA-N
MW460.77 g/mol
LogP5.72
Rot. Bonds8

About methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate

methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate (PubChem CID 101269072) has the molecular formula C28H36O2Si2 and a molecular weight of 460.77 g/mol. Its IUPAC name is methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate
PubChem CID101269072
Molecular FormulaC28H36O2Si2
Molecular Weight460.77 g/mol
Exact Mass460.23
IUPAC Namemethyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate
SMILESCOC(=O)[C@H]([C@@H](c1ccccc1)[Si](C)(C)c1ccccc1)[C@H](C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C28H36O2Si2/c1-22(31(3,4)24-18-12-8-13-19-24)26(28(29)30-2)27(23-16-10-7-11-17-23)32(5,6)25-20-14-9-15-21-25/h7-22,26-27H,1-6H3/t22-,26-,27+/m0/s1
InChIKeySZNJZAMMBAGRKG-WDDWZANVSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.77
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]-3-hydroxybutanoic acid
CID 99773408
methyl (2R)-2-[(1S)-1-[dimethyl(phenyl)silyl]ethyl]-3-methoxy-3-methylbutanoate
CID 10403035
dimethyl 2-[dimethyl(phenyl)silyl]-3-methylbutanedioate
CID 15414955
dimethyl 2-[(2R,4R)-4-[dimethyl(phenyl)silyl]-4-phenylbutan-2-yl]propanedioate
CID 10620909
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
[(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate
CID 154721488
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate
CID 23234245
dimethyl 2-[(1R,3S)-1,3-bis[dimethyl(phenyl)silyl]butyl]propanedioate
CID 10575797
dimethyl 2-[(2S,4R)-4-[dimethyl(phenyl)silyl]-5-methylhexan-2-yl]propanedioate
CID 11793174
methyl (2R,3S,4R,5R)-3-[dimethyl(phenyl)silyl]-4,5-dihydroxy-2-(methoxycarbonylamino)hexanoate
CID 10248537
(2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 11255556

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate?
The IUPAC name of methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate (CID 101269072) is methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate.
What is the SMILES notation for methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate?
The canonical SMILES for methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate is COC(=O)[C@H]([C@@H](c1ccccc1)[Si](C)(C)c1ccccc1)[C@H](C)[Si](C)(C)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate?
The InChIKey is SZNJZAMMBAGRKG-WDDWZANVSA-N. The full InChI is InChI=1S/C28H36O2Si2/c1-22(31(3,4)24-18-12-8-13-19-24)26(28(29)30-2)27(23-16-10-7-11-17-23)32(5,6)25-20-14-9-15-21-25/h7-22,26-27H,1-6H3/t22-,26-,27+/m0/s1.
What are the key properties of methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate?
methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate has a molecular weight of 460.77 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate is sourced from PubChem (CID 101269072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).