4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid

C7H13NO3S — CID 91434788

IUPAC4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid
SMILESCCNC(=O)C(CC(=O)O)SC
InChIInChI=1S/C7H13NO3S/c1-3-8-7(11)5(12-2)4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
InChIKeySNSGKQZZVFHSSV-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.33
Rot. Bonds5

About 4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid

4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid (PubChem CID 91434788) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid
PubChem CID91434788
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid
SMILESCCNC(=O)C(CC(=O)O)SC
InChIInChI=1S/C7H13NO3S/c1-3-8-7(11)5(12-2)4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
InChIKeySNSGKQZZVFHSSV-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

Analyze 4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid?
The IUPAC name of 4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid (CID 91434788) is 4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid?
The canonical SMILES for 4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid is CCNC(=O)C(CC(=O)O)SC.
What is the InChIKey of 4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid?
The InChIKey is SNSGKQZZVFHSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-3-8-7(11)5(12-2)4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10).
What are the key properties of 4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid?
4-(ethylamino)-3-methylsulfanyl-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 4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 91434788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).