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

C7H13NO3S — CID 58601509

IUPAC3-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid
SMILESCCSC(CC(=O)O)C(=O)NC
InChIInChI=1S/C7H13NO3S/c1-3-12-5(4-6(9)10)7(11)8-2/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
InChIKeyHFWPLQCBSZFPAY-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.33
Rot. Bonds5

About 3-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid

3-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid (PubChem CID 58601509) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid
PubChem CID58601509
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name3-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid
SMILESCCSC(CC(=O)O)C(=O)NC
InChIInChI=1S/C7H13NO3S/c1-3-12-5(4-6(9)10)7(11)8-2/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
InChIKeyHFWPLQCBSZFPAY-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 3-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 3-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid (CID 58601509) is 3-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid is CCSC(CC(=O)O)C(=O)NC.
What is the InChIKey of 3-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is HFWPLQCBSZFPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-3-12-5(4-6(9)10)7(11)8-2/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10).
What are the key properties of 3-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid?
3-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 3-ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 58601509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).