2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide

C7H16N2O3S2 — CID 63658336

IUPAC2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide
SMILESCC(N)(CSCCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C7H16N2O3S2/c1-7(9,6(8)10)5-13-3-4-14(2,11)12/h3-5,9H2,1-2H3,(H2,8,10)
InChIKeyISMMBVGQDXAQBV-UHFFFAOYSA-N
MW240.35 g/mol
LogP-1.03
Rot. Bonds6

About 2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide

2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide (PubChem CID 63658336) has the molecular formula C7H16N2O3S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide.

Molecular Properties

Compound Name2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide
PubChem CID63658336
Molecular FormulaC7H16N2O3S2
Molecular Weight240.35 g/mol
Exact Mass240.06
IUPAC Name2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide
SMILESCC(N)(CSCCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C7H16N2O3S2/c1-7(9,6(8)10)5-13-3-4-14(2,11)12/h3-5,9H2,1-2H3,(H2,8,10)
InChIKeyISMMBVGQDXAQBV-UHFFFAOYSA-N
XLogP-1.03
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 5-1.03
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-3-(2-methylsulfonylethylsulfanyl)propanamide?
The IUPAC name of 2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide (CID 63658336) is 2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide.
What is the SMILES notation for 2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide?
The canonical SMILES for 2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide is CC(N)(CSCCS(C)(=O)=O)C(N)=O.
What is the InChIKey of 2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide?
The InChIKey is ISMMBVGQDXAQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3S2/c1-7(9,6(8)10)5-13-3-4-14(2,11)12/h3-5,9H2,1-2H3,(H2,8,10).
What are the key properties of 2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide?
2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide has a molecular weight of 240.35 g/mol, XLogP of -1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide is sourced from PubChem (CID 63658336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).