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

C21H25BrO3S — CID 11441970

IUPACtert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate
SMILESC[C@H](Sc1ccccc1Br)[C@H](C(=O)OC(C)(C)C)[C@@H](O)c1ccccc1
InChIInChI=1S/C21H25BrO3S/c1-14(26-17-13-9-8-12-16(17)22)18(20(24)25-21(2,3)4)19(23)15-10-6-5-7-11-15/h5-14,18-19,23H,1-4H3/t14-,18-,19-/m0/s1
InChIKeyKATCCFQZUXFWJZ-JVPBZIDWSA-N
MW437.40 g/mol
LogP5.62
Rot. Bonds6

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

tert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate (PubChem CID 11441970) has the molecular formula C21H25BrO3S and a molecular weight of 437.40 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate
PubChem CID11441970
Molecular FormulaC21H25BrO3S
Molecular Weight437.40 g/mol
Exact Mass436.07
IUPAC Nametert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate
SMILESC[C@H](Sc1ccccc1Br)[C@H](C(=O)OC(C)(C)C)[C@@H](O)c1ccccc1
InChIInChI=1S/C21H25BrO3S/c1-14(26-17-13-9-8-12-16(17)22)18(20(24)25-21(2,3)4)19(23)15-10-6-5-7-11-15/h5-14,18-19,23H,1-4H3/t14-,18-,19-/m0/s1
InChIKeyKATCCFQZUXFWJZ-JVPBZIDWSA-N
XLogP5.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.40
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate with MolForge

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Related Compounds

tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
tert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate
CID 101130403
tert-butyl 2-(dimethylamino)-3-hydroxy-3-phenylpropanoate
CID 24977280
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate
CID 11132146
tert-butyl 2-benzhydryloxypropanoate
CID 19020212
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate
CID 10664094
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate
CID 46900208

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate?
The IUPAC name of tert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate (CID 11441970) is tert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate?
The canonical SMILES for tert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate is C[C@H](Sc1ccccc1Br)[C@H](C(=O)OC(C)(C)C)[C@@H](O)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate?
The InChIKey is KATCCFQZUXFWJZ-JVPBZIDWSA-N. The full InChI is InChI=1S/C21H25BrO3S/c1-14(26-17-13-9-8-12-16(17)22)18(20(24)25-21(2,3)4)19(23)15-10-6-5-7-11-15/h5-14,18-19,23H,1-4H3/t14-,18-,19-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate?
tert-butyl (2S,3S)-3-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate has a molecular weight of 437.40 g/mol, XLogP of 5.62, 6 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-(2-bromophenyl)sulfanyl-2-[(R)-hydroxy(phenyl)methyl]butanoate is sourced from PubChem (CID 11441970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).