methyl 2-acetamido-3-acetylsulfanylpropanoate

C8H13NO4S — CID 536689

IUPACmethyl 2-acetamido-3-acetylsulfanylpropanoate
SMILESCOC(=O)C(CSC(C)=O)NC(C)=O
InChIInChI=1S/C8H13NO4S/c1-5(10)9-7(8(12)13-3)4-14-6(2)11/h7H,4H2,1-3H3,(H,9,10)
InChIKeyAIDHMQPGKCFCHV-UHFFFAOYSA-N
MW219.26 g/mol
LogP-0.06
Rot. Bonds4

About methyl 2-acetamido-3-acetylsulfanylpropanoate

methyl 2-acetamido-3-acetylsulfanylpropanoate (PubChem CID 536689) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is methyl 2-acetamido-3-acetylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-acetylsulfanylpropanoate
PubChem CID536689
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Namemethyl 2-acetamido-3-acetylsulfanylpropanoate
SMILESCOC(=O)C(CSC(C)=O)NC(C)=O
InChIInChI=1S/C8H13NO4S/c1-5(10)9-7(8(12)13-3)4-14-6(2)11/h7H,4H2,1-3H3,(H,9,10)
InChIKeyAIDHMQPGKCFCHV-UHFFFAOYSA-N
XLogP-0.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-acetylsulfanylpropanoate?
The IUPAC name of methyl 2-acetamido-3-acetylsulfanylpropanoate (CID 536689) is methyl 2-acetamido-3-acetylsulfanylpropanoate.
What is the SMILES notation for methyl 2-acetamido-3-acetylsulfanylpropanoate?
The canonical SMILES for methyl 2-acetamido-3-acetylsulfanylpropanoate is COC(=O)C(CSC(C)=O)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-acetylsulfanylpropanoate?
The InChIKey is AIDHMQPGKCFCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-5(10)9-7(8(12)13-3)4-14-6(2)11/h7H,4H2,1-3H3,(H,9,10).
What are the key properties of methyl 2-acetamido-3-acetylsulfanylpropanoate?
methyl 2-acetamido-3-acetylsulfanylpropanoate has a molecular weight of 219.26 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-acetylsulfanylpropanoate is sourced from PubChem (CID 536689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).