diethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate

C10H17NO5S — CID 15096452

IUPACdiethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)CSC)C(=O)OCC
InChIInChI=1S/C10H17NO5S/c1-4-15-9(13)8(10(14)16-5-2)11-7(12)6-17-3/h8H,4-6H2,1-3H3,(H,11,12)
InChIKeyLMHRHBZPPUGGHQ-UHFFFAOYSA-N
MW263.31 g/mol
LogP-0.04
Rot. Bonds7

About diethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate

diethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate (PubChem CID 15096452) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is diethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate
PubChem CID15096452
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Namediethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)CSC)C(=O)OCC
InChIInChI=1S/C10H17NO5S/c1-4-15-9(13)8(10(14)16-5-2)11-7(12)6-17-3/h8H,4-6H2,1-3H3,(H,11,12)
InChIKeyLMHRHBZPPUGGHQ-UHFFFAOYSA-N
XLogP-0.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate 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 diethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate (CID 15096452) is diethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate is CCOC(=O)C(NC(=O)CSC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate?
The InChIKey is LMHRHBZPPUGGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-4-15-9(13)8(10(14)16-5-2)11-7(12)6-17-3/h8H,4-6H2,1-3H3,(H,11,12).
What are the key properties of diethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate?
diethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate has a molecular weight of 263.31 g/mol, XLogP of -0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-methylsulfanylacetyl)amino]propanedioate is sourced from PubChem (CID 15096452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).