5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid

C10H19NO8S — CID 118227599

IUPAC5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid
SMILESCCOC(=O)C(C)CC(C)(COS(=O)(=O)NO)C(=O)O
InChIInChI=1S/C10H19NO8S/c1-4-18-8(12)7(2)5-10(3,9(13)14)6-19-20(16,17)11-15/h7,11,15H,4-6H2,1-3H3,(H,13,14)
InChIKeyWXVSEDIKZZYJFF-UHFFFAOYSA-N
MW313.33 g/mol
LogP-0.09
Rot. Bonds9

About 5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid

5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid (PubChem CID 118227599) has the molecular formula C10H19NO8S and a molecular weight of 313.33 g/mol. Its IUPAC name is 5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid
PubChem CID118227599
Molecular FormulaC10H19NO8S
Molecular Weight313.33 g/mol
Exact Mass313.08
IUPAC Name5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid
SMILESCCOC(=O)C(C)CC(C)(COS(=O)(=O)NO)C(=O)O
InChIInChI=1S/C10H19NO8S/c1-4-18-8(12)7(2)5-10(3,9(13)14)6-19-20(16,17)11-15/h7,11,15H,4-6H2,1-3H3,(H,13,14)
InChIKeyWXVSEDIKZZYJFF-UHFFFAOYSA-N
XLogP-0.09
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate
CID 24749868
diethyl 2,4-dimethyl-2-pentylpentanedioate
CID 59087339
2-(aminooxymethyl)-2,4-dimethylpentanoic acid
CID 105436137
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl 2-methyl-3-[(2-methyl-2-methylsulfonylpropyl)amino]propanoate
CID 79551597
ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
CID 88862901
4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid
CID 141494128
ethyl (2S)-2-(methanesulfonamido)-3,3-dimethylbutanoate
CID 15321974
ethane;ethyl 2-methylbutanoate
CID 144747106
5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 59107239
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
ethyl 3-(ethoxyamino)-2-methylpropanoate
CID 64974924

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid (CID 118227599) is 5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid is CCOC(=O)C(C)CC(C)(COS(=O)(=O)NO)C(=O)O.
What is the InChIKey of 5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid?
The InChIKey is WXVSEDIKZZYJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO8S/c1-4-18-8(12)7(2)5-10(3,9(13)14)6-19-20(16,17)11-15/h7,11,15H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid?
5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid has a molecular weight of 313.33 g/mol, XLogP of -0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 118227599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).