tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate

C22H26O3S — CID 11143183

IUPACtert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate
SMILESCC(C)(C)OC(=O)[C@H](CSc1ccccc1)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C22H26O3S/c1-22(2,3)25-21(24)19(16-26-18-12-8-5-9-13-18)20(23)15-14-17-10-6-4-7-11-17/h4-15,19-20,23H,16H2,1-3H3/b15-14+/t19-,20+/m1/s1
InChIKeySCESLQMBYFGCFP-PVGHIGJASA-N
MW370.51 g/mol
LogP4.81
Rot. Bonds7

About tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate

tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate (PubChem CID 11143183) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate
PubChem CID11143183
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Nametert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate
SMILESCC(C)(C)OC(=O)[C@H](CSc1ccccc1)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C22H26O3S/c1-22(2,3)25-21(24)19(16-26-18-12-8-5-9-13-18)20(23)15-14-17-10-6-4-7-11-17/h4-15,19-20,23H,16H2,1-3H3/b15-14+/t19-,20+/m1/s1
InChIKeySCESLQMBYFGCFP-PVGHIGJASA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4E)-3-Hydroxy-7-[(triphenylmethyl)thio]-4-heptenoic acid
CID 10960740
(S,E)-3-Hydroxy-7-(tritylthio)hept-4-enoic acid
CID 11711429
(E)-3-hydroxy-7-tritylsulfanylhept-4-enoic acid
CID 68562157
ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate
CID 138965073
methyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 101949358
ethyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 101949359
tert-butyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 101949361
S-Phenyl (4E)-3-hydroxy-5-phenyl-4-pentenethioate
CID 102177290
S-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
CID 134904531
tert-butyl (E,2R,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate
CID 134918466
ethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 134918872
tert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 134918873

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate?
The IUPAC name of tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate (CID 11143183) is tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate.
What is the SMILES notation for tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate?
The canonical SMILES for tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate is CC(C)(C)OC(=O)[C@H](CSc1ccccc1)[C@@H](O)/C=C/c1ccccc1.
What is the InChIKey of tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate?
The InChIKey is SCESLQMBYFGCFP-PVGHIGJASA-N. The full InChI is InChI=1S/C22H26O3S/c1-22(2,3)25-21(24)19(16-26-18-12-8-5-9-13-18)20(23)15-14-17-10-6-4-7-11-17/h4-15,19-20,23H,16H2,1-3H3/b15-14+/t19-,20+/m1/s1.
What are the key properties of tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate?
tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate has a molecular weight of 370.51 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate is sourced from PubChem (CID 11143183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).