tert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate

C20H24O3S — CID 134918873

IUPACtert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](CSc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C20H24O3S/c1-20(2,3)23-19(22)17(14-24-16-12-8-5-9-13-16)18(21)15-10-6-4-7-11-15/h4-13,17-18,21H,14H2,1-3H3/t17-,18-/m1/s1
InChIKeyGGWDPNJCWRBMCT-QZTJIDSGSA-N
MW344.48 g/mol
LogP4.47
Rot. Bonds6

About tert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate

tert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate (PubChem CID 134918873) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
PubChem CID134918873
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Nametert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](CSc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C20H24O3S/c1-20(2,3)23-19(22)17(14-24-16-12-8-5-9-13-16)18(21)15-10-6-4-7-11-15/h4-13,17-18,21H,14H2,1-3H3/t17-,18-/m1/s1
InChIKeyGGWDPNJCWRBMCT-QZTJIDSGSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

C-3-substituted Pyran-2-one 7
CID 54681416
Ethyl 3-hydroxy-3,3-diphenylpropanoate
CID 226208
7-Hydroxy-7-[3-(3-phenyl-propyl)-thiophen-2-yl]-heptanoic acid
CID 15666631
S-phenyl 3-hydroxy-3-phenylpropanethioate
CID 318929
4-Hydroxy-3-(5-methyl-1-phenylsulfanyl-hexyl)-6-phenyl-pyran-2-one
CID 54714128
2-(Hydroxy(phenyl)methyl)-1,3-dithiane-2-carboxylic acid
CID 379024
S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 15091705
Methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 134876405
S-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 134931367
methyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-3-phenylpropanoate
CID 135031390
Methyl 3-hydroxy-2,3-diphenylpropanoate
CID 237709
ethyl 2,5-anhydro-4-cyano-4-deoxy-5-phenyl-3-C-phenyl-2-thiopentonate
CID 2819046

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
The IUPAC name of tert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate (CID 134918873) is tert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
The canonical SMILES for tert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate is CC(C)(C)OC(=O)[C@H](CSc1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of tert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
The InChIKey is GGWDPNJCWRBMCT-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H24O3S/c1-20(2,3)23-19(22)17(14-24-16-12-8-5-9-13-16)18(21)15-10-6-4-7-11-15/h4-13,17-18,21H,14H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
tert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate has a molecular weight of 344.48 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate is sourced from PubChem (CID 134918873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).