2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid

C10H12N2O5S — CID 114898170

IUPAC2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccccc1S(N)(=O)=O
InChIInChI=1S/C10H12N2O5S/c1-6(10(14)15)9(13)12-7-4-2-3-5-8(7)18(11,16)17/h2-6H,1H3,(H,12,13)(H,14,15)(H2,11,16,17)
InChIKeyHUPLRVFWVINMTN-UHFFFAOYSA-N
MW272.28 g/mol
LogP-0.01
Rot. Bonds4

About 2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid

2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid (PubChem CID 114898170) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid
PubChem CID114898170
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccccc1S(N)(=O)=O
InChIInChI=1S/C10H12N2O5S/c1-6(10(14)15)9(13)12-7-4-2-3-5-8(7)18(11,16)17/h2-6H,1H3,(H,12,13)(H,14,15)(H2,11,16,17)
InChIKeyHUPLRVFWVINMTN-UHFFFAOYSA-N
XLogP-0.01
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid
CID 114898053
2-[(2-sulfamoylphenyl)carbamoyl]butanoic acid
CID 91215602
1-propan-2-yl-3-(2-sulfamoylphenyl)urea
CID 61131721
2-(2-sulfamoylanilino)propanoic acid
CID 43468805
3-methyl-5-oxo-5-(2-sulfamoylanilino)pentanoic acid
CID 62964751
2-methyl-3-oxo-3-[2-(propylamino)anilino]propanoic acid
CID 122065819
3-phenyl-N-(2-sulfamoylphenyl)prop-2-ynamide
CID 61129572
1-(2-chlorophenyl)-3-(2-sulfamoylphenyl)urea
CID 61131953
2-amino-N-(2-methylsulfonylphenyl)propanamide
CID 43424873
2-methyl-2-(methylamino)-N-(2-sulfamoylphenyl)propanamide
CID 62845991
2-(2-methyl-3-sulfamoylanilino)propanoic acid
CID 66173145
4-oxo-4-(2-sulfamoylanilino)butanoic acid
CID 61129519

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid (CID 114898170) is 2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid is CC(C(=O)O)C(=O)Nc1ccccc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid?
The InChIKey is HUPLRVFWVINMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-6(10(14)15)9(13)12-7-4-2-3-5-8(7)18(11,16)17/h2-6H,1H3,(H,12,13)(H,14,15)(H2,11,16,17).
What are the key properties of 2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid?
2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid has a molecular weight of 272.28 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid is sourced from PubChem (CID 114898170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).