2-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide

C8H18N2O3S2 — CID 63659954

IUPAC2-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide
SMILESCC(N)(CCSCCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C8H18N2O3S2/c1-8(10,7(9)11)3-4-14-5-6-15(2,12)13/h3-6,10H2,1-2H3,(H2,9,11)
InChIKeyVBHIMWCYGGGVPK-UHFFFAOYSA-N
MW254.38 g/mol
LogP-0.64
Rot. Bonds7

About 2-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide

2-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide (PubChem CID 63659954) has the molecular formula C8H18N2O3S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide.

Molecular Properties

Compound Name2-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide
PubChem CID63659954
Molecular FormulaC8H18N2O3S2
Molecular Weight254.38 g/mol
Exact Mass254.08
IUPAC Name2-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide
SMILESCC(N)(CCSCCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C8H18N2O3S2/c1-8(10,7(9)11)3-4-14-5-6-15(2,12)13/h3-6,10H2,1-2H3,(H2,9,11)
InChIKeyVBHIMWCYGGGVPK-UHFFFAOYSA-N
XLogP-0.64
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide?
The IUPAC name of 2-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide (CID 63659954) is 2-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide.
What is the SMILES notation for 2-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide?
The canonical SMILES for 2-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide is CC(N)(CCSCCS(C)(=O)=O)C(N)=O.
What is the InChIKey of 2-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide?
The InChIKey is VBHIMWCYGGGVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O3S2/c1-8(10,7(9)11)3-4-14-5-6-15(2,12)13/h3-6,10H2,1-2H3,(H2,9,11).
What are the key properties of 2-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide?
2-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide has a molecular weight of 254.38 g/mol, XLogP of -0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-(2-methylsulfonylethylsulfanyl)butanamide is sourced from PubChem (CID 63659954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).