3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid

C9H15NO8S — CID 146336175

IUPAC3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid
SMILESCOC(=O)C(NC=O)C(C)OC(=O)CCS(=O)(=O)O
InChIInChI=1S/C9H15NO8S/c1-6(8(10-5-11)9(13)17-2)18-7(12)3-4-19(14,15)16/h5-6,8H,3-4H2,1-2H3,(H,10,11)(H,14,15,16)
InChIKeyDYBFVYULLABMNK-UHFFFAOYSA-N
MW297.29 g/mol
LogP-1.52
Rot. Bonds8

About 3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid

3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid (PubChem CID 146336175) has the molecular formula C9H15NO8S and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid
PubChem CID146336175
Molecular FormulaC9H15NO8S
Molecular Weight297.29 g/mol
Exact Mass297.05
IUPAC Name3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid
SMILESCOC(=O)C(NC=O)C(C)OC(=O)CCS(=O)(=O)O
InChIInChI=1S/C9H15NO8S/c1-6(8(10-5-11)9(13)17-2)18-7(12)3-4-19(14,15)16/h5-6,8H,3-4H2,1-2H3,(H,10,11)(H,14,15,16)
InChIKeyDYBFVYULLABMNK-UHFFFAOYSA-N
XLogP-1.52
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid
CID 146336297
methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146336258
methyl (2R)-2-formamidopropanoate
CID 11651157
3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid
CID 166989431
3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid
CID 167583697
methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate
CID 43617848
3-oxo-3-propan-2-yloxypropane-1-sulfonate
CID 156663671
methyl 3-propan-2-ylsulfonylpropanoate
CID 60874578
methyl 2-formamido-3-hydroxypropanoate
CID 20784540
(Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid
CID 118014624
methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate
CID 10339191
methyl 3-sulfamoylpropanoate
CID 16787339

Frequently Asked Questions

What is the IUPAC name of 3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid (CID 146336175) is 3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid is COC(=O)C(NC=O)C(C)OC(=O)CCS(=O)(=O)O.
What is the InChIKey of 3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid?
The InChIKey is DYBFVYULLABMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO8S/c1-6(8(10-5-11)9(13)17-2)18-7(12)3-4-19(14,15)16/h5-6,8H,3-4H2,1-2H3,(H,10,11)(H,14,15,16).
What are the key properties of 3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid?
3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid has a molecular weight of 297.29 g/mol, XLogP of -1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formamido-4-methoxy-4-oxobutan-2-yl)oxy-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 146336175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).