ethyl 2-acetamido-3-acetylsulfanylpropanoate

C9H15NO4S — CID 10263396

IUPACethyl 2-acetamido-3-acetylsulfanylpropanoate
SMILESCCOC(=O)C(CSC(C)=O)NC(C)=O
InChIInChI=1S/C9H15NO4S/c1-4-14-9(13)8(10-6(2)11)5-15-7(3)12/h8H,4-5H2,1-3H3,(H,10,11)
InChIKeyQKVURBLPSBAOFS-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.33
Rot. Bonds5

About ethyl 2-acetamido-3-acetylsulfanylpropanoate

ethyl 2-acetamido-3-acetylsulfanylpropanoate (PubChem CID 10263396) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is ethyl 2-acetamido-3-acetylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-acetylsulfanylpropanoate
PubChem CID10263396
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Nameethyl 2-acetamido-3-acetylsulfanylpropanoate
SMILESCCOC(=O)C(CSC(C)=O)NC(C)=O
InChIInChI=1S/C9H15NO4S/c1-4-14-9(13)8(10-6(2)11)5-15-7(3)12/h8H,4-5H2,1-3H3,(H,10,11)
InChIKeyQKVURBLPSBAOFS-UHFFFAOYSA-N
XLogP0.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371
ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride
CID 131734148
S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate
CID 21122768
ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate
CID 150435965
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 170627605
S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate
CID 130369900
ethyl 2-acetamido-4-iodopent-4-enoate
CID 15182780
propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate
CID 177062957
ethyl 3-acetylsulfanyl-2-aminopropanoate
CID 78146596
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate
CID 22175064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-acetylsulfanylpropanoate?
The IUPAC name of ethyl 2-acetamido-3-acetylsulfanylpropanoate (CID 10263396) is ethyl 2-acetamido-3-acetylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-acetamido-3-acetylsulfanylpropanoate?
The canonical SMILES for ethyl 2-acetamido-3-acetylsulfanylpropanoate is CCOC(=O)C(CSC(C)=O)NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-3-acetylsulfanylpropanoate?
The InChIKey is QKVURBLPSBAOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-4-14-9(13)8(10-6(2)11)5-15-7(3)12/h8H,4-5H2,1-3H3,(H,10,11).
What are the key properties of ethyl 2-acetamido-3-acetylsulfanylpropanoate?
ethyl 2-acetamido-3-acetylsulfanylpropanoate has a molecular weight of 233.29 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-acetylsulfanylpropanoate is sourced from PubChem (CID 10263396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).