2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid

C11H20N2O6S — CID 60838544

IUPAC2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid
SMILESCOCCNC(=O)CN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O6S/c1-19-4-3-12-10(14)6-13(7-11(15)16)9-2-5-20(17,18)8-9/h9H,2-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyIJWBHXBYGUSAHT-UHFFFAOYSA-N
MW308.36 g/mol
LogP-1.68
Rot. Bonds8

About 2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid (PubChem CID 60838544) has the molecular formula C11H20N2O6S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid
PubChem CID60838544
Molecular FormulaC11H20N2O6S
Molecular Weight308.36 g/mol
Exact Mass308.10
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid
SMILESCOCCNC(=O)CN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O6S/c1-19-4-3-12-10(14)6-13(7-11(15)16)9-2-5-20(17,18)8-9/h9H,2-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyIJWBHXBYGUSAHT-UHFFFAOYSA-N
XLogP-1.68
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-1.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
CID 60838538
2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid
CID 114814426
2-[cyclohexyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]-N-(2-methoxyethyl)acetamide
CID 43067877
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-yloxyethylcarbamoyl)amino]acetic acid
CID 104763782
2-[cyclobutylmethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65459687
2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62312163
2-[2-aminoethyl(cyclobutyl)amino]-N-(2-methoxyethyl)acetamide
CID 102875295
2-[cyclopentyl(2-hydroxyethyl)amino]-N-(2-methoxyethyl)acetamide
CID 62016627
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid
CID 114473118
2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
CID 60840580
2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361
N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 109002924

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid (CID 60838544) is 2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid is COCCNC(=O)CN(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid?
The InChIKey is IJWBHXBYGUSAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O6S/c1-19-4-3-12-10(14)6-13(7-11(15)16)9-2-5-20(17,18)8-9/h9H,2-8H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid has a molecular weight of 308.36 g/mol, XLogP of -1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 60838544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).