2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid

C20H32O4S — CID 5487420

IUPAC2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid
SMILESC[C@H](Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)[C@@H](C)OCC(=O)O
InChIInChI=1S/C20H32O4S/c1-12(24-11-17(21)22)13(2)25-14-9-15(19(3,4)5)18(23)16(10-14)20(6,7)8/h9-10,12-13,23H,11H2,1-8H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyADVNUIUADIXWMI-OLZOCXBDSA-N
MW368.54 g/mol
LogP4.96
Rot. Bonds6

About 2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid

2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid (PubChem CID 5487420) has the molecular formula C20H32O4S and a molecular weight of 368.54 g/mol. Its IUPAC name is 2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid
PubChem CID5487420
Molecular FormulaC20H32O4S
Molecular Weight368.54 g/mol
Exact Mass368.20
IUPAC Name2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid
SMILESC[C@H](Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)[C@@H](C)OCC(=O)O
InChIInChI=1S/C20H32O4S/c1-12(24-11-17(21)22)13(2)25-14-9-15(19(3,4)5)18(23)16(10-14)20(6,7)8/h9-10,12-13,23H,11H2,1-8H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyADVNUIUADIXWMI-OLZOCXBDSA-N
XLogP4.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid?
The IUPAC name of 2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid (CID 5487420) is 2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid?
The canonical SMILES for 2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid is C[C@H](Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)[C@@H](C)OCC(=O)O.
What is the InChIKey of 2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid?
The InChIKey is ADVNUIUADIXWMI-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H32O4S/c1-12(24-11-17(21)22)13(2)25-14-9-15(19(3,4)5)18(23)16(10-14)20(6,7)8/h9-10,12-13,23H,11H2,1-8H3,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of 2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid?
2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid has a molecular weight of 368.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid is sourced from PubChem (CID 5487420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).