1-O-(methylamino) 4-O-sulfamoyl butanedioate

C5H10N2O6S — CID 155253243

IUPAC1-O-(methylamino) 4-O-sulfamoyl butanedioate
SMILESCNOC(=O)CCC(=O)OS(N)(=O)=O
InChIInChI=1S/C5H10N2O6S/c1-7-12-4(8)2-3-5(9)13-14(6,10)11/h7H,2-3H2,1H3,(H2,6,10,11)
InChIKeyALEOOTUPTXVNGJ-UHFFFAOYSA-N
MW226.21 g/mol
LogP-1.81
Rot. Bonds5

About 1-O-(methylamino) 4-O-sulfamoyl butanedioate

1-O-(methylamino) 4-O-sulfamoyl butanedioate (PubChem CID 155253243) has the molecular formula C5H10N2O6S and a molecular weight of 226.21 g/mol. Its IUPAC name is 1-O-(methylamino) 4-O-sulfamoyl butanedioate.

Molecular Properties

Compound Name1-O-(methylamino) 4-O-sulfamoyl butanedioate
PubChem CID155253243
Molecular FormulaC5H10N2O6S
Molecular Weight226.21 g/mol
Exact Mass226.03
IUPAC Name1-O-(methylamino) 4-O-sulfamoyl butanedioate
SMILESCNOC(=O)CCC(=O)OS(N)(=O)=O
InChIInChI=1S/C5H10N2O6S/c1-7-12-4(8)2-3-5(9)13-14(6,10)11/h7H,2-3H2,1H3,(H2,6,10,11)
InChIKeyALEOOTUPTXVNGJ-UHFFFAOYSA-N
XLogP-1.81
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methylamino 6-aminohexanoate
CID 176679368
1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate
CID 87378455
bis(acetyloxysulfonyl) butanedioate
CID 118268236
methyl 3-sulfamoylpropanoate
CID 16787339
sodium;hydride;sulfamoyl 2-(diaminomethylideneamino)acetate
CID 174544553
1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate
CID 175365208
methanesulfonamido butanoate
CID 91249572
(2S)-2-amino-5-methylsulfonyloxy-5-oxopentanoic acid
CID 87765062
methylsulfonyl 3-hydroxypropanoate
CID 171561772
2-methoxyethyl 4-(methylamino)-4-oxobutanoate
CID 159443764
hydrazinyl butanoate;hydrochloride
CID 87356625
amino 4-(methylamino)-4-oxobutanoate
CID 89307861

Frequently Asked Questions

What is the IUPAC name of 1-O-(methylamino) 4-O-sulfamoyl butanedioate?
The IUPAC name of 1-O-(methylamino) 4-O-sulfamoyl butanedioate (CID 155253243) is 1-O-(methylamino) 4-O-sulfamoyl butanedioate.
What is the SMILES notation for 1-O-(methylamino) 4-O-sulfamoyl butanedioate?
The canonical SMILES for 1-O-(methylamino) 4-O-sulfamoyl butanedioate is CNOC(=O)CCC(=O)OS(N)(=O)=O.
What is the InChIKey of 1-O-(methylamino) 4-O-sulfamoyl butanedioate?
The InChIKey is ALEOOTUPTXVNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O6S/c1-7-12-4(8)2-3-5(9)13-14(6,10)11/h7H,2-3H2,1H3,(H2,6,10,11).
What are the key properties of 1-O-(methylamino) 4-O-sulfamoyl butanedioate?
1-O-(methylamino) 4-O-sulfamoyl butanedioate has a molecular weight of 226.21 g/mol, XLogP of -1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(methylamino) 4-O-sulfamoyl butanedioate is sourced from PubChem (CID 155253243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).