4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid

C6H11NO3S — CID 58841260

IUPAC4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid
SMILESCNC(=O)CC(SC)C(=O)O
InChIInChI=1S/C6H11NO3S/c1-7-5(8)3-4(11-2)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)
InChIKeyALAFXYBTUXSMBE-UHFFFAOYSA-N
MW177.22 g/mol
LogP-0.06
Rot. Bonds4

About 4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid

4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid (PubChem CID 58841260) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid
PubChem CID58841260
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid
SMILESCNC(=O)CC(SC)C(=O)O
InChIInChI=1S/C6H11NO3S/c1-7-5(8)3-4(11-2)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)
InChIKeyALAFXYBTUXSMBE-UHFFFAOYSA-N
XLogP-0.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid?
The IUPAC name of 4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid (CID 58841260) is 4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid?
The canonical SMILES for 4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid is CNC(=O)CC(SC)C(=O)O.
What is the InChIKey of 4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid?
The InChIKey is ALAFXYBTUXSMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-7-5(8)3-4(11-2)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10).
What are the key properties of 4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid?
4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid has a molecular weight of 177.22 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-2-methylsulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 58841260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).