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

C23H30O3S — CID 101130403

IUPACtert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate
SMILESCCC[C@H](Sc1ccccc1)[C@H](C(=O)OC(C)(C)C)[C@@H](O)c1ccccc1
InChIInChI=1S/C23H30O3S/c1-5-12-19(27-18-15-10-7-11-16-18)20(22(25)26-23(2,3)4)21(24)17-13-8-6-9-14-17/h6-11,13-16,19-21,24H,5,12H2,1-4H3/t19-,20-,21-/m0/s1
InChIKeyXJUXXOPRAWXMRM-ACRUOGEOSA-N
MW386.56 g/mol
LogP5.64
Rot. Bonds8

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

tert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate (PubChem CID 101130403) has the molecular formula C23H30O3S and a molecular weight of 386.56 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate
PubChem CID101130403
Molecular FormulaC23H30O3S
Molecular Weight386.56 g/mol
Exact Mass386.19
IUPAC Nametert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate
SMILESCCC[C@H](Sc1ccccc1)[C@H](C(=O)OC(C)(C)C)[C@@H](O)c1ccccc1
InChIInChI=1S/C23H30O3S/c1-5-12-19(27-18-15-10-7-11-16-18)20(22(25)26-23(2,3)4)21(24)17-13-8-6-9-14-17/h6-11,13-16,19-21,24H,5,12H2,1-4H3/t19-,20-,21-/m0/s1
InChIKeyXJUXXOPRAWXMRM-ACRUOGEOSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate
CID 100933056
tert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate
CID 11441970
tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate
CID 11225065
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate
CID 100933049
tert-butyl 2-(dimethylamino)-3-hydroxy-3-phenylpropanoate
CID 24977280
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
CID 10108177
tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
CID 23303676
(2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid
CID 10640775
tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate
CID 57083183
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate?
The IUPAC name of tert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate (CID 101130403) is tert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate is CCC[C@H](Sc1ccccc1)[C@H](C(=O)OC(C)(C)C)[C@@H](O)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate?
The InChIKey is XJUXXOPRAWXMRM-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H30O3S/c1-5-12-19(27-18-15-10-7-11-16-18)20(22(25)26-23(2,3)4)21(24)17-13-8-6-9-14-17/h6-11,13-16,19-21,24H,5,12H2,1-4H3/t19-,20-,21-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate?
tert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate has a molecular weight of 386.56 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate is sourced from PubChem (CID 101130403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).