(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid

C37H39FO3SSi — CID 54446435

IUPAC(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid
SMILESCc1cc(C)c(C#CSC[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C37H39FO3SSi/c1-26-21-27(2)33(34(22-26)29-17-18-35(38)28(3)23-29)19-20-42-25-30(24-36(39)40)41-43(37(4,5)6,31-13-9-7-10-14-31)32-15-11-8-12-16-32/h7-18,21-23,30H,24-25H2,1-6H3,(H,39,40)/t30-/m0/s1
InChIKeyWRVOQOYHQLGILW-PMERELPUSA-N
MW610.87 g/mol
LogP7.88
Rot. Bonds9

About (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid

(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid (PubChem CID 54446435) has the molecular formula C37H39FO3SSi and a molecular weight of 610.87 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid
PubChem CID54446435
Molecular FormulaC37H39FO3SSi
Molecular Weight610.87 g/mol
Exact Mass610.24
IUPAC Name(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid
SMILESCc1cc(C)c(C#CSC[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C37H39FO3SSi/c1-26-21-27(2)33(34(22-26)29-17-18-35(38)28(3)23-29)19-20-42-25-30(24-36(39)40)41-43(37(4,5)6,31-13-9-7-10-14-31)32-15-11-8-12-16-32/h7-18,21-23,30H,24-25H2,1-6H3,(H,39,40)/t30-/m0/s1
InChIKeyWRVOQOYHQLGILW-PMERELPUSA-N
XLogP7.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.87
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid?
The IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid (CID 54446435) is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid.
What is the SMILES notation for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid?
The canonical SMILES for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid is Cc1cc(C)c(C#CSC[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(-c2ccc(F)c(C)c2)c1.
What is the InChIKey of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid?
The InChIKey is WRVOQOYHQLGILW-PMERELPUSA-N. The full InChI is InChI=1S/C37H39FO3SSi/c1-26-21-27(2)33(34(22-26)29-17-18-35(38)28(3)23-29)19-20-42-25-30(24-36(39)40)41-43(37(4,5)6,31-13-9-7-10-14-31)32-15-11-8-12-16-32/h7-18,21-23,30H,24-25H2,1-6H3,(H,39,40)/t30-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid?
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid has a molecular weight of 610.87 g/mol, XLogP of 7.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid is sourced from PubChem (CID 54446435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).