3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid

C8H13NO4S — CID 100954739

IUPAC3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid
SMILESCC(=O)NCCSC(=O)C(C)C(=O)O
InChIInChI=1S/C8H13NO4S/c1-5(7(11)12)8(13)14-4-3-9-6(2)10/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyPQTXALZAJCGJMB-UHFFFAOYSA-N
MW219.26 g/mol
LogP0.10
Rot. Bonds5

About 3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid

3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid (PubChem CID 100954739) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid
PubChem CID100954739
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid
SMILESCC(=O)NCCSC(=O)C(C)C(=O)O
InChIInChI=1S/C8H13NO4S/c1-5(7(11)12)8(13)14-4-3-9-6(2)10/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyPQTXALZAJCGJMB-UHFFFAOYSA-N
XLogP0.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid (CID 100954739) is 3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid is CC(=O)NCCSC(=O)C(C)C(=O)O.
What is the InChIKey of 3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid?
The InChIKey is PQTXALZAJCGJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-5(7(11)12)8(13)14-4-3-9-6(2)10/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid?
3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid has a molecular weight of 219.26 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethylsulfanyl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 100954739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).