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

C9H18N2O7S2 — CID 114814426

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid
SMILESCOCCNS(=O)(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O7S2/c1-18-4-3-10-20(16,17)11(6-9(12)13)8-2-5-19(14,15)7-8/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyVKYLDECVVWMZJT-UHFFFAOYSA-N
MW330.38 g/mol
LogP-1.96
Rot. Bonds8

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

2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid (PubChem CID 114814426) has the molecular formula C9H18N2O7S2 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid
PubChem CID114814426
Molecular FormulaC9H18N2O7S2
Molecular Weight330.38 g/mol
Exact Mass330.06
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid
SMILESCOCCNS(=O)(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O7S2/c1-18-4-3-10-20(16,17)11(6-9(12)13)8-2-5-19(14,15)7-8/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyVKYLDECVVWMZJT-UHFFFAOYSA-N
XLogP-1.96
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 5-1.96
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)-ethylsulfonylamino]acetic acid
CID 60675324
2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid
CID 60838544
3-[cyclopropyl(2-methoxyethylsulfamoyl)amino]propanoic acid
CID 114814428
2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 54918049
2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid
CID 54925507
2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 129360384
2-[cyclopentylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 105360727
2-[(1,1-dioxothiolan-3-yl)-(2-ethoxy-2-oxoethyl)sulfonylamino]acetic acid
CID 61456599
2-[(1,1-dioxothiolan-3-yl)-piperidin-1-ylsulfonylamino]acetic acid
CID 60829293
2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid
CID 60916766
2-[cyclopentyl(2-methoxyethylsulfamoyl)amino]-N'-hydroxyethanimidamide
CID 104978825
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-methoxypropyl(methylsulfonyl)amino]acetamide
CID 113149470

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid (CID 114814426) is 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid is COCCNS(=O)(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid?
The InChIKey is VKYLDECVVWMZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O7S2/c1-18-4-3-10-20(16,17)11(6-9(12)13)8-2-5-19(14,15)7-8/h8,10H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid has a molecular weight of 330.38 g/mol, XLogP of -1.96, 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-methoxyethylsulfamoyl)amino]acetic acid is sourced from PubChem (CID 114814426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).