ethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide

C26H37NO6S2 — CID 158933985

IUPACethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide
SMILESCCOC(=O)C(Sc1ccc(OC)cc1)C(C)C.COc1ccc(SC(C(=O)NO)C(C)C)cc1
InChIInChI=1S/C14H20O3S.C12H17NO3S/c1-5-17-14(15)13(10(2)3)18-12-8-6-11(16-4)7-9-12;1-8(2)11(12(14)13-15)17-10-6-4-9(16-3)5-7-10/h6-10,13H,5H2,1-4H3;4-8,11,15H,1-3H3,(H,13,14)
InChIKeyJJKPXRKJDCHKCX-UHFFFAOYSA-N
MW523.72 g/mol
LogP5.69
Rot. Bonds11

About ethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide

ethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide (PubChem CID 158933985) has the molecular formula C26H37NO6S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide
PubChem CID158933985
Molecular FormulaC26H37NO6S2
Molecular Weight523.72 g/mol
Exact Mass523.21
IUPAC Nameethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide
SMILESCCOC(=O)C(Sc1ccc(OC)cc1)C(C)C.COc1ccc(SC(C(=O)NO)C(C)C)cc1
InChIInChI=1S/C14H20O3S.C12H17NO3S/c1-5-17-14(15)13(10(2)3)18-12-8-6-11(16-4)7-9-12;1-8(2)11(12(14)13-15)17-10-6-4-9(16-3)5-7-10/h6-10,13H,5H2,1-4H3;4-8,11,15H,1-3H3,(H,13,14)
InChIKeyJJKPXRKJDCHKCX-UHFFFAOYSA-N
XLogP5.69
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
CID 42925540
ethyl 3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoate
CID 51093901
ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate
CID 94809358
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
N-(2-aminoethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119382103
N-butyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43876418
ethyl (2S)-2-(4-hydroxyphenyl)sulfanyl-2-(4-methoxyphenyl)acetate
CID 129382572
(2S)-2-(4-methoxyphenyl)sulfanyl-N-pentylpropanamide
CID 38016340
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
4-(4-methoxyphenyl)sulfanylpentanehydrazide
CID 63580974
ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate
CID 138972233
(2R)-2-(4-methoxyphenyl)sulfanyl-N-methylpropanamide
CID 30378344

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide?
The IUPAC name of ethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide (CID 158933985) is ethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide is CCOC(=O)C(Sc1ccc(OC)cc1)C(C)C.COc1ccc(SC(C(=O)NO)C(C)C)cc1.
What is the InChIKey of ethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide?
The InChIKey is JJKPXRKJDCHKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S.C12H17NO3S/c1-5-17-14(15)13(10(2)3)18-12-8-6-11(16-4)7-9-12;1-8(2)11(12(14)13-15)17-10-6-4-9(16-3)5-7-10/h6-10,13H,5H2,1-4H3;4-8,11,15H,1-3H3,(H,13,14).
What are the key properties of ethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide?
ethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide has a molecular weight of 523.72 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide is sourced from PubChem (CID 158933985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).