1-methoxyethyl 2-acetamido-3-sulfanylpropanoate

C8H15NO4S — CID 163263817

IUPAC1-methoxyethyl 2-acetamido-3-sulfanylpropanoate
SMILESCOC(C)OC(=O)C(CS)NC(C)=O
InChIInChI=1S/C8H15NO4S/c1-5(10)9-7(4-14)8(11)13-6(2)12-3/h6-7,14H,4H2,1-3H3,(H,9,10)
InChIKeyWIXFSSZIBNXXDB-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.04
Rot. Bonds5

About 1-methoxyethyl 2-acetamido-3-sulfanylpropanoate

1-methoxyethyl 2-acetamido-3-sulfanylpropanoate (PubChem CID 163263817) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-methoxyethyl 2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Name1-methoxyethyl 2-acetamido-3-sulfanylpropanoate
PubChem CID163263817
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name1-methoxyethyl 2-acetamido-3-sulfanylpropanoate
SMILESCOC(C)OC(=O)C(CS)NC(C)=O
InChIInChI=1S/C8H15NO4S/c1-5(10)9-7(4-14)8(11)13-6(2)12-3/h6-7,14H,4H2,1-3H3,(H,9,10)
InChIKeyWIXFSSZIBNXXDB-UHFFFAOYSA-N
XLogP-0.04
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263944
[(2R)-3-methylbutan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 170446459
[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 159000199
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-acetamido-3-sulfanylpropanoate
CID 107770080
2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate
CID 138986918
3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775731
phosphono (2R)-2-acetamido-3-sulfanylpropanoate
CID 174794076
2-trimethoxysilylethyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 90763900
ethane;N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]acetamide
CID 144564571
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-3-sulfanylpropanethioic S-acid
CID 89034608
N-(1-phosphanyl-3-sulfanyl-1-sulfanylidenepropan-2-yl)acetamide
CID 89034866

Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl 2-acetamido-3-sulfanylpropanoate?
The IUPAC name of 1-methoxyethyl 2-acetamido-3-sulfanylpropanoate (CID 163263817) is 1-methoxyethyl 2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for 1-methoxyethyl 2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for 1-methoxyethyl 2-acetamido-3-sulfanylpropanoate is COC(C)OC(=O)C(CS)NC(C)=O.
What is the InChIKey of 1-methoxyethyl 2-acetamido-3-sulfanylpropanoate?
The InChIKey is WIXFSSZIBNXXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-5(10)9-7(4-14)8(11)13-6(2)12-3/h6-7,14H,4H2,1-3H3,(H,9,10).
What are the key properties of 1-methoxyethyl 2-acetamido-3-sulfanylpropanoate?
1-methoxyethyl 2-acetamido-3-sulfanylpropanoate has a molecular weight of 221.28 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 163263817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).