tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate

C21H26O5S — CID 10524449

IUPACtert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate
SMILESC[C@H]([C@H](C(=O)OC(C)(C)C)[C@H](O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H26O5S/c1-15(27(24,25)17-13-9-6-10-14-17)18(20(23)26-21(2,3)4)19(22)16-11-7-5-8-12-16/h5-15,18-19,22H,1-4H3/t15-,18+,19-/m1/s1
InChIKeyMINIHZXKXICHMN-AYOQOUSVSA-N
MW390.50 g/mol
LogP3.54
Rot. Bonds6

About tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate

tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate (PubChem CID 10524449) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate
PubChem CID10524449
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Nametert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate
SMILESC[C@H]([C@H](C(=O)OC(C)(C)C)[C@H](O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H26O5S/c1-15(27(24,25)17-13-9-6-10-14-17)18(20(23)26-21(2,3)4)19(22)16-11-7-5-8-12-16/h5-15,18-19,22H,1-4H3/t15-,18+,19-/m1/s1
InChIKeyMINIHZXKXICHMN-AYOQOUSVSA-N
XLogP3.54
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate
CID 11676924
3-[1-(4-Fluorophenyl)-1-hydroxy-1-(4-methanesulfonylphenyl)methyl]dihydrofuran-2-one
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t-Butyl 3-hydroxy-3-[2-(7-(3-trifluoromethylphenylthio)heptyl)phenyl]propanoate
CID 15617528
ethyl(2RS,3RS)-3-(4-fluorophenyl)-3-hydroxy-2-{3-[(trifluoromethyl)thio]benzyl}propanoate
CID 22262080
[(Z)-3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate
CID 57567200
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CID 69139262
3-[(3,4-Difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfinylphenyl)furan-2-one
CID 69840194
ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-yl]acetate
CID 70377776
ethyl 2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-1-oxo-2,3-dihydrothiochromen-4-yl]acetate
CID 70377801
[3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate
CID 91185218

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate?
The IUPAC name of tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate (CID 10524449) is tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate is C[C@H]([C@H](C(=O)OC(C)(C)C)[C@H](O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate?
The InChIKey is MINIHZXKXICHMN-AYOQOUSVSA-N. The full InChI is InChI=1S/C21H26O5S/c1-15(27(24,25)17-13-9-6-10-14-17)18(20(23)26-21(2,3)4)19(22)16-11-7-5-8-12-16/h5-15,18-19,22H,1-4H3/t15-,18+,19-/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate?
tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate has a molecular weight of 390.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate is sourced from PubChem (CID 10524449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).