2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid

C10H19NO3S — CID 16775212

IUPAC2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(C)C(=O)NC(C(=O)O)C(C)(C)S
InChIInChI=1S/C10H19NO3S/c1-9(2,3)8(14)11-6(7(12)13)10(4,5)15/h6,15H,1-5H3,(H,11,14)(H,12,13)
InChIKeyYNYKZYXNPJXWIS-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.31
Rot. Bonds3

About 2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid

2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid (PubChem CID 16775212) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid
PubChem CID16775212
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(C)C(=O)NC(C(=O)O)C(C)(C)S
InChIInChI=1S/C10H19NO3S/c1-9(2,3)8(14)11-6(7(12)13)10(4,5)15/h6,15H,1-5H3,(H,11,14)(H,12,13)
InChIKeyYNYKZYXNPJXWIS-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid (CID 16775212) is 2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid is CC(C)(C)C(=O)NC(C(=O)O)C(C)(C)S.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is YNYKZYXNPJXWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-9(2,3)8(14)11-6(7(12)13)10(4,5)15/h6,15H,1-5H3,(H,11,14)(H,12,13).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid?
2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 16775212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).