2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid

C10H19NO3S — CID 16772599

IUPAC2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-10(2,3)9(14)11-7(8(12)13)5-6-15-4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)
InChIKeySNCJTJSQAMLIQZ-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.36
Rot. Bonds5

About 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid

2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 16772599) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid
PubChem CID16772599
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-10(2,3)9(14)11-7(8(12)13)5-6-15-4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)
InChIKeySNCJTJSQAMLIQZ-UHFFFAOYSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid (CID 16772599) is 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is SNCJTJSQAMLIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-10(2,3)9(14)11-7(8(12)13)5-6-15-4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid?
2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 16772599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).