3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid

C9H17NO3S — CID 21348881

IUPAC3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid
SMILESCC(=O)NCCSCC(C)(C)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-7(11)10-4-5-14-6-9(2,3)8(12)13/h4-6H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyRUJSXWVLNNQMQH-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.97
Rot. Bonds6

About 3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid

3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid (PubChem CID 21348881) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid
PubChem CID21348881
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid
SMILESCC(=O)NCCSCC(C)(C)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-7(11)10-4-5-14-6-9(2,3)8(12)13/h4-6H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyRUJSXWVLNNQMQH-UHFFFAOYSA-N
XLogP0.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid (CID 21348881) is 3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid is CC(=O)NCCSCC(C)(C)C(=O)O.
What is the InChIKey of 3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid?
The InChIKey is RUJSXWVLNNQMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-7(11)10-4-5-14-6-9(2,3)8(12)13/h4-6H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid?
3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid has a molecular weight of 219.31 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethylsulfanyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 21348881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).