ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate

C10H15NO5S — CID 22175064

IUPACethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate
SMILESCCOC(=O)C(NC(C)=O)C(=O)CSC(C)=O
InChIInChI=1S/C10H15NO5S/c1-4-16-10(15)9(11-6(2)12)8(14)5-17-7(3)13/h9H,4-5H2,1-3H3,(H,11,12)
InChIKeyUPZDZYBUKHUNFY-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.10
Rot. Bonds6

About ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate

ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate (PubChem CID 22175064) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate
PubChem CID22175064
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Nameethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate
SMILESCCOC(=O)C(NC(C)=O)C(=O)CSC(C)=O
InChIInChI=1S/C10H15NO5S/c1-4-16-10(15)9(11-6(2)12)8(14)5-17-7(3)13/h9H,4-5H2,1-3H3,(H,11,12)
InChIKeyUPZDZYBUKHUNFY-UHFFFAOYSA-N
XLogP-0.10
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetamido-4-bromo-3-oxobutanoate
CID 15137540
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride
CID 159088657
ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate
CID 2313183
ethyl (2S)-2-acetamidopropanoate
CID 11805045
ethyl 2-acetamido-2-chloroacetate
CID 44557246
ethyl 2-(hydroxyamino)-3-oxobutanoate
CID 57252315
ethyl 2-acetamido-2-(methylamino)acetate
CID 14860687
ethyl 3-acetylsulfanyl-2-aminopropanoate
CID 78146596
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate
CID 11096045
ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate (CID 22175064) is ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate is CCOC(=O)C(NC(C)=O)C(=O)CSC(C)=O.
What is the InChIKey of ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate?
The InChIKey is UPZDZYBUKHUNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-4-16-10(15)9(11-6(2)12)8(14)5-17-7(3)13/h9H,4-5H2,1-3H3,(H,11,12).
What are the key properties of ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate?
ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate has a molecular weight of 261.30 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate is sourced from PubChem (CID 22175064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).