(2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid

C23H29FO4SSi — CID 141069683

IUPAC(2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid
SMILESCC(=O)SC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](F)C(=O)O
InChIInChI=1S/C23H29FO4SSi/c1-17(25)29-18(15-21(24)22(26)27)16-28-30(23(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21H,15-16H2,1-4H3,(H,26,27)/t18?,21-/m0/s1
InChIKeyZMLZYBSAKXYYOF-ZYZRXSCRSA-N
MW448.63 g/mol
LogP4.02
Rot. Bonds9

About (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid

(2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid (PubChem CID 141069683) has the molecular formula C23H29FO4SSi and a molecular weight of 448.63 g/mol. Its IUPAC name is (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid.

Molecular Properties

Compound Name(2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid
PubChem CID141069683
Molecular FormulaC23H29FO4SSi
Molecular Weight448.63 g/mol
Exact Mass448.15
IUPAC Name(2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid
SMILESCC(=O)SC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](F)C(=O)O
InChIInChI=1S/C23H29FO4SSi/c1-17(25)29-18(15-21(24)22(26)27)16-28-30(23(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21H,15-16H2,1-4H3,(H,26,27)/t18?,21-/m0/s1
InChIKeyZMLZYBSAKXYYOF-ZYZRXSCRSA-N
XLogP4.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one
CID 13009258
methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 10874243
Methyl 4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 85297680
methyl (2R,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 91147412
5-[Tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoic acid
CID 140051193
(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-one
CID 11728378
[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate
CID 10647155
(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one
CID 11047376
(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one
CID 11090389
methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 101165244
Pentanoic acid, 5-[[(1,1-dimethylethyl)diphenylsilyl]oxy]-
CID 14333793
4-(S)-Acetylthio-5-t-butyldiphenylsilyloxypentanoic acid, methyl ester
CID 15126096

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid?
The IUPAC name of (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid (CID 141069683) is (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid.
What is the SMILES notation for (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid?
The canonical SMILES for (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid is CC(=O)SC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](F)C(=O)O.
What is the InChIKey of (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid?
The InChIKey is ZMLZYBSAKXYYOF-ZYZRXSCRSA-N. The full InChI is InChI=1S/C23H29FO4SSi/c1-17(25)29-18(15-21(24)22(26)27)16-28-30(23(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21H,15-16H2,1-4H3,(H,26,27)/t18?,21-/m0/s1.
What are the key properties of (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid?
(2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid has a molecular weight of 448.63 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid is sourced from PubChem (CID 141069683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).