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

C12H20N2O7S — CID 54149292

IUPACdiethyl 2-[(2-aminoacetyl)-(2-methylsulfinylacetyl)amino]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N(C(=O)CN)C(=O)CS(C)=O
InChIInChI=1S/C12H20N2O7S/c1-4-20-11(17)10(12(18)21-5-2)14(8(15)6-13)9(16)7-22(3)19/h10H,4-7,13H2,1-3H3
InChIKeyOGPOAYSKDKAOQZ-UHFFFAOYSA-N
MW336.37 g/mol
LogP-1.83
Rot. Bonds8

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

diethyl 2-[(2-aminoacetyl)-(2-methylsulfinylacetyl)amino]propanedioate (PubChem CID 54149292) has the molecular formula C12H20N2O7S and a molecular weight of 336.37 g/mol. Its IUPAC name is diethyl 2-[(2-aminoacetyl)-(2-methylsulfinylacetyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-aminoacetyl)-(2-methylsulfinylacetyl)amino]propanedioate
PubChem CID54149292
Molecular FormulaC12H20N2O7S
Molecular Weight336.37 g/mol
Exact Mass336.10
IUPAC Namediethyl 2-[(2-aminoacetyl)-(2-methylsulfinylacetyl)amino]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N(C(=O)CN)C(=O)CS(C)=O
InChIInChI=1S/C12H20N2O7S/c1-4-20-11(17)10(12(18)21-5-2)14(8(15)6-13)9(16)7-22(3)19/h10H,4-7,13H2,1-3H3
InChIKeyOGPOAYSKDKAOQZ-UHFFFAOYSA-N
XLogP-1.83
TPSA133.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 5-1.83
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-methylsulfinylacetyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(2-aminoacetyl)-(2-methylsulfinylacetyl)amino]propanedioate (CID 54149292) is diethyl 2-[(2-aminoacetyl)-(2-methylsulfinylacetyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(2-aminoacetyl)-(2-methylsulfinylacetyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(2-aminoacetyl)-(2-methylsulfinylacetyl)amino]propanedioate is CCOC(=O)C(C(=O)OCC)N(C(=O)CN)C(=O)CS(C)=O.
What is the InChIKey of diethyl 2-[(2-aminoacetyl)-(2-methylsulfinylacetyl)amino]propanedioate?
The InChIKey is OGPOAYSKDKAOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O7S/c1-4-20-11(17)10(12(18)21-5-2)14(8(15)6-13)9(16)7-22(3)19/h10H,4-7,13H2,1-3H3.
What are the key properties of diethyl 2-[(2-aminoacetyl)-(2-methylsulfinylacetyl)amino]propanedioate?
diethyl 2-[(2-aminoacetyl)-(2-methylsulfinylacetyl)amino]propanedioate has a molecular weight of 336.37 g/mol, XLogP of -1.83, 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-methylsulfinylacetyl)amino]propanedioate is sourced from PubChem (CID 54149292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).