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

C12H20N2O6S — CID 54501599

IUPACdiethyl 2-[(2-aminoacetyl)-(2-methylsulfanylacetyl)amino]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N(C(=O)CN)C(=O)CSC
InChIInChI=1S/C12H20N2O6S/c1-4-19-11(17)10(12(18)20-5-2)14(8(15)6-13)9(16)7-21-3/h10H,4-7,13H2,1-3H3
InChIKeyYCUVZRRGRFYFJJ-UHFFFAOYSA-N
MW320.37 g/mol
LogP-0.84
Rot. Bonds8

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

diethyl 2-[(2-aminoacetyl)-(2-methylsulfanylacetyl)amino]propanedioate (PubChem CID 54501599) has the molecular formula C12H20N2O6S and a molecular weight of 320.37 g/mol. Its IUPAC name is diethyl 2-[(2-aminoacetyl)-(2-methylsulfanylacetyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-aminoacetyl)-(2-methylsulfanylacetyl)amino]propanedioate
PubChem CID54501599
Molecular FormulaC12H20N2O6S
Molecular Weight320.37 g/mol
Exact Mass320.10
IUPAC Namediethyl 2-[(2-aminoacetyl)-(2-methylsulfanylacetyl)amino]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N(C(=O)CN)C(=O)CSC
InChIInChI=1S/C12H20N2O6S/c1-4-19-11(17)10(12(18)20-5-2)14(8(15)6-13)9(16)7-21-3/h10H,4-7,13H2,1-3H3
InChIKeyYCUVZRRGRFYFJJ-UHFFFAOYSA-N
XLogP-0.84
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-aminoacetyl)-(2-methylsulfanylacetyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(2-aminoacetyl)-(2-methylsulfanylacetyl)amino]propanedioate (CID 54501599) is diethyl 2-[(2-aminoacetyl)-(2-methylsulfanylacetyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(2-aminoacetyl)-(2-methylsulfanylacetyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(2-aminoacetyl)-(2-methylsulfanylacetyl)amino]propanedioate is CCOC(=O)C(C(=O)OCC)N(C(=O)CN)C(=O)CSC.
What is the InChIKey of diethyl 2-[(2-aminoacetyl)-(2-methylsulfanylacetyl)amino]propanedioate?
The InChIKey is YCUVZRRGRFYFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6S/c1-4-19-11(17)10(12(18)20-5-2)14(8(15)6-13)9(16)7-21-3/h10H,4-7,13H2,1-3H3.
What are the key properties of diethyl 2-[(2-aminoacetyl)-(2-methylsulfanylacetyl)amino]propanedioate?
diethyl 2-[(2-aminoacetyl)-(2-methylsulfanylacetyl)amino]propanedioate has a molecular weight of 320.37 g/mol, XLogP of -0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-aminoacetyl)-(2-methylsulfanylacetyl)amino]propanedioate is sourced from PubChem (CID 54501599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).