2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid

C22H37NO6S2 — CID 57232607

IUPAC2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid
SMILESC[C@H](OCC(=O)NCCS(=O)(=O)O)[C@H](C)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H37NO6S2/c1-14(29-13-19(24)23-9-10-31(26,27)28)15(2)30-16-11-17(21(3,4)5)20(25)18(12-16)22(6,7)8/h11-12,14-15,25H,9-10,13H2,1-8H3,(H,23,24)(H,26,27,28)/t14-,15-/m0/s1
InChIKeyCQOGWDYWEJSQMM-GJZGRUSLSA-N
MW475.67 g/mol
LogP3.88
Rot. Bonds9

About 2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid

2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid (PubChem CID 57232607) has the molecular formula C22H37NO6S2 and a molecular weight of 475.67 g/mol. Its IUPAC name is 2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid
PubChem CID57232607
Molecular FormulaC22H37NO6S2
Molecular Weight475.67 g/mol
Exact Mass475.21
IUPAC Name2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid
SMILESC[C@H](OCC(=O)NCCS(=O)(=O)O)[C@H](C)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H37NO6S2/c1-14(29-13-19(24)23-9-10-31(26,27)28)15(2)30-16-11-17(21(3,4)5)20(25)18(12-16)22(6,7)8/h11-12,14-15,25H,9-10,13H2,1-8H3,(H,23,24)(H,26,27,28)/t14-,15-/m0/s1
InChIKeyCQOGWDYWEJSQMM-GJZGRUSLSA-N
XLogP3.88
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2-[[4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoyl]amino]ethanesulfonic acid
CID 161186347
potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate
CID 23687694
2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid
CID 161134814
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide
CID 23337168
2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol
CID 54059051
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid
CID 21449439
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 14479948
2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid
CID 88599231
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide
CID 19991674
2-(2-methylpropanoylamino)ethanesulfonic acid
CID 89280118
2-[(2-bromoacetyl)amino]ethanesulfonic acid
CID 19908000
2-(3,5-ditert-butyl-4-hydroxyphenoxy)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 18765723

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid (CID 57232607) is 2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid is C[C@H](OCC(=O)NCCS(=O)(=O)O)[C@H](C)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid?
The InChIKey is CQOGWDYWEJSQMM-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H37NO6S2/c1-14(29-13-19(24)23-9-10-31(26,27)28)15(2)30-16-11-17(21(3,4)5)20(25)18(12-16)22(6,7)8/h11-12,14-15,25H,9-10,13H2,1-8H3,(H,23,24)(H,26,27,28)/t14-,15-/m0/s1.
What are the key properties of 2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid?
2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid has a molecular weight of 475.67 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 57232607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).