2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid

C10H19NO4S — CID 79793266

IUPAC2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CSCCOC)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-4-10(2,9(13)14)11-8(12)7-16-6-5-15-3/h4-7H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyZMVAZXUQCUMIJM-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.74
Rot. Bonds8

About 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid

2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid (PubChem CID 79793266) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid
PubChem CID79793266
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CSCCOC)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-4-10(2,9(13)14)11-8(12)7-16-6-5-15-3/h4-7H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyZMVAZXUQCUMIJM-UHFFFAOYSA-N
XLogP0.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid (CID 79793266) is 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)CSCCOC)C(=O)O.
What is the InChIKey of 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid?
The InChIKey is ZMVAZXUQCUMIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-4-10(2,9(13)14)11-8(12)7-16-6-5-15-3/h4-7H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid?
2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79793266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).