tert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate

C20H24O4S — CID 11810529

IUPACtert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate
SMILESCc1ccc([S@@](=O)[C@H](C(=O)OC(C)(C)C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C20H24O4S/c1-14-10-12-16(13-11-14)25(23)18(19(22)24-20(2,3)4)17(21)15-8-6-5-7-9-15/h5-13,17-18,21H,1-4H3/t17-,18-,25+/m0/s1
InChIKeyIUUIZKMWXYWQFR-DPOKWSEZSA-N
MW360.48 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate

tert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate (PubChem CID 11810529) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate
PubChem CID11810529
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Nametert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate
SMILESCc1ccc([S@@](=O)[C@H](C(=O)OC(C)(C)C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C20H24O4S/c1-14-10-12-16(13-11-14)25(23)18(19(22)24-20(2,3)4)17(21)15-8-6-5-7-9-15/h5-13,17-18,21H,1-4H3/t17-,18-,25+/m0/s1
InChIKeyIUUIZKMWXYWQFR-DPOKWSEZSA-N
XLogP3.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 85304746
6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 11583709
3-[(3,4-Difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 10112099
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
CID 15383994
5-Ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one
CID 15384002
t-Butyl 3-hydroxy-3-[2-(7-(3-trifluoromethylphenylthio)heptyl)phenyl]propanoate
CID 15617528
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
5-(4-Fluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid
CID 90811786
4-(4-Fluorophenyl)-6-hydroxy-5-(4-methylsulfonylphenyl)hex-4-enoic acid
CID 91385077

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate (CID 11810529) is tert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate is Cc1ccc([S@@](=O)[C@H](C(=O)OC(C)(C)C)[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate?
The InChIKey is IUUIZKMWXYWQFR-DPOKWSEZSA-N. The full InChI is InChI=1S/C20H24O4S/c1-14-10-12-16(13-11-14)25(23)18(19(22)24-20(2,3)4)17(21)15-8-6-5-7-9-15/h5-13,17-18,21H,1-4H3/t17-,18-,25+/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate?
tert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate has a molecular weight of 360.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate is sourced from PubChem (CID 11810529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).