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

C7H13NO3S — CID 58601516

IUPAC2-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid
SMILESCCSC(CC(=O)NC)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-3-12-5(7(10)11)4-6(9)8-2/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyMXADTHCGAZNMSO-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.33
Rot. Bonds5

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

2-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid (PubChem CID 58601516) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid
PubChem CID58601516
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name2-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid
SMILESCCSC(CC(=O)NC)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-3-12-5(7(10)11)4-6(9)8-2/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyMXADTHCGAZNMSO-UHFFFAOYSA-N
XLogP0.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 2-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid (CID 58601516) is 2-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid is CCSC(CC(=O)NC)C(=O)O.
What is the InChIKey of 2-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is MXADTHCGAZNMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-3-12-5(7(10)11)4-6(9)8-2/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid?
2-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 191.25 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 58601516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).