S-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate

C27H39NO3SSi — CID 10917892

IUPACS-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate
SMILESCCCSC(=O)[C@H]([C@@H]1C[C@@H](O)CN1)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H39NO3SSi/c1-6-17-32-26(30)25(24-18-21(29)19-28-24)20(2)31-33(27(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,20-21,24-25,28-29H,6,17-19H2,1-5H3/t20-,21+,24-,25-/m0/s1
InChIKeyBQMCBHKSWDOFHB-JQOLTRQRSA-N
MW485.77 g/mol
LogP3.96
Rot. Bonds9

About S-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate

S-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate (PubChem CID 10917892) has the molecular formula C27H39NO3SSi and a molecular weight of 485.77 g/mol. Its IUPAC name is S-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate.

Molecular Properties

Compound NameS-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate
PubChem CID10917892
Molecular FormulaC27H39NO3SSi
Molecular Weight485.77 g/mol
Exact Mass485.24
IUPAC NameS-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate
SMILESCCCSC(=O)[C@H]([C@@H]1C[C@@H](O)CN1)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H39NO3SSi/c1-6-17-32-26(30)25(24-18-21(29)19-28-24)20(2)31-33(27(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,20-21,24-25,28-29H,6,17-19H2,1-5H3/t20-,21+,24-,25-/m0/s1
InChIKeyBQMCBHKSWDOFHB-JQOLTRQRSA-N
XLogP3.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.77
LogP ≤ 53.96
H-Bond Donors ≤ 52
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

tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane
CID 134846418
tert-butyl-[(2R)-hexan-2-yl]oxy-diphenylsilane
CID 134846417
(2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]decan-3-one
CID 11135753
tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate
CID 69334111
tert-butyl-[(2S)-1-[(1R,2R)-2-ethenylcyclopropyl]propan-2-yl]oxy-diphenylsilane
CID 11175995
tert-butyl-diphenyl-tetradecan-2-yloxysilane
CID 71344239
(3R)-3-[tert-butyl(diphenyl)silyl]oxyoctan-2-ol
CID 58876341
methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane
CID 161259126
methyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate
CID 101247392
prop-2-enyl (2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoate
CID 11079127
diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate
CID 177463160
(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-ol
CID 102030687

Frequently Asked Questions

What is the IUPAC name of S-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate?
The IUPAC name of S-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate (CID 10917892) is S-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate.
What is the SMILES notation for S-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate?
The canonical SMILES for S-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate is CCCSC(=O)[C@H]([C@@H]1C[C@@H](O)CN1)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of S-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate?
The InChIKey is BQMCBHKSWDOFHB-JQOLTRQRSA-N. The full InChI is InChI=1S/C27H39NO3SSi/c1-6-17-32-26(30)25(24-18-21(29)19-28-24)20(2)31-33(27(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,20-21,24-25,28-29H,6,17-19H2,1-5H3/t20-,21+,24-,25-/m0/s1.
What are the key properties of S-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate?
S-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate has a molecular weight of 485.77 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]butanethioate is sourced from PubChem (CID 10917892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).