S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate

C29H31NO4SSi — CID 10098091

IUPACS-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate
SMILESCC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@H](C(=O)Sc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H31NO4SSi/c1-29(2,3)36(4,5)34-25(20-14-8-6-9-15-20)24(28(33)35-21-16-10-7-11-17-21)30-26(31)22-18-12-13-19-23(22)27(30)32/h6-19,24-25H,1-5H3/t24-,25+/m1/s1
InChIKeyMRHGAGFPRWSUDG-RPBOFIJWSA-N
MW517.72 g/mol
LogP6.73
Rot. Bonds7

About S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate

S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate (PubChem CID 10098091) has the molecular formula C29H31NO4SSi and a molecular weight of 517.72 g/mol. Its IUPAC name is S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate.

Molecular Properties

Compound NameS-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate
PubChem CID10098091
Molecular FormulaC29H31NO4SSi
Molecular Weight517.72 g/mol
Exact Mass517.17
IUPAC NameS-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate
SMILESCC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@H](C(=O)Sc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H31NO4SSi/c1-29(2,3)36(4,5)34-25(20-14-8-6-9-15-20)24(28(33)35-21-16-10-7-11-17-21)30-26(31)22-18-12-13-19-23(22)27(30)32/h6-19,24-25H,1-5H3/t24-,25+/m1/s1
InChIKeyMRHGAGFPRWSUDG-RPBOFIJWSA-N
XLogP6.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate?
The IUPAC name of S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate (CID 10098091) is S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate.
What is the SMILES notation for S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate?
The canonical SMILES for S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate is CC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@H](C(=O)Sc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate?
The InChIKey is MRHGAGFPRWSUDG-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H31NO4SSi/c1-29(2,3)36(4,5)34-25(20-14-8-6-9-15-20)24(28(33)35-21-16-10-7-11-17-21)30-26(31)22-18-12-13-19-23(22)27(30)32/h6-19,24-25H,1-5H3/t24-,25+/m1/s1.
What are the key properties of S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate?
S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate has a molecular weight of 517.72 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate is sourced from PubChem (CID 10098091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).