2-methyl-3-oxo-3-[4-(sulfamoylmethyl)anilino]propanoic acid

C11H14N2O5S — CID 114898086

IUPAC2-methyl-3-oxo-3-[4-(sulfamoylmethyl)anilino]propanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc(CS(N)(=O)=O)cc1
InChIInChI=1S/C11H14N2O5S/c1-7(11(15)16)10(14)13-9-4-2-8(3-5-9)6-19(12,17)18/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)(H2,12,17,18)
InChIKeyVGFMSNGEEXMAIE-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.13
Rot. Bonds5

About 2-methyl-3-oxo-3-[4-(sulfamoylmethyl)anilino]propanoic acid

2-methyl-3-oxo-3-[4-(sulfamoylmethyl)anilino]propanoic acid (PubChem CID 114898086) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[4-(sulfamoylmethyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[4-(sulfamoylmethyl)anilino]propanoic acid
PubChem CID114898086
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name2-methyl-3-oxo-3-[4-(sulfamoylmethyl)anilino]propanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc(CS(N)(=O)=O)cc1
InChIInChI=1S/C11H14N2O5S/c1-7(11(15)16)10(14)13-9-4-2-8(3-5-9)6-19(12,17)18/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)(H2,12,17,18)
InChIKeyVGFMSNGEEXMAIE-UHFFFAOYSA-N
XLogP0.13
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.13
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

(2S)-2-amino-4-methyl-N-[4-(sulfamoylmethyl)phenyl]pentanamide;hydrochloride
CID 119701898
(2S)-2-amino-N-[4-(sulfamoylmethyl)phenyl]butanamide
CID 79024483
2-(azetidin-3-yl)-N-[4-(sulfamoylmethyl)phenyl]propanamide
CID 116675714
3-(4-acetamidoanilino)-2-methyl-3-oxopropanoic acid
CID 114897099
3-amino-N-[4-(sulfamoylmethyl)phenyl]butanamide;hydrochloride
CID 119701893
(2S)-3-cyclopentyl-2-methyl-N-[4-(sulfamoylmethyl)phenyl]propanamide
CID 124505456
3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 67508161
2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid
CID 114897148
[4-[1-(4-hydroxyphenyl)ethylamino]phenyl]methanesulfonamide
CID 43745245
2-methyl-3-oxo-3-(pyridin-4-ylamino)propanoic acid
CID 114898162
2-hydroxyethyl N-[4-(sulfamoylmethyl)phenyl]carbamate
CID 79345608
4-amino-N-[4-(sulfamoylmethyl)phenyl]butanamide
CID 43711207

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[4-(sulfamoylmethyl)anilino]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[4-(sulfamoylmethyl)anilino]propanoic acid (CID 114898086) is 2-methyl-3-oxo-3-[4-(sulfamoylmethyl)anilino]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[4-(sulfamoylmethyl)anilino]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[4-(sulfamoylmethyl)anilino]propanoic acid is CC(C(=O)O)C(=O)Nc1ccc(CS(N)(=O)=O)cc1.
What is the InChIKey of 2-methyl-3-oxo-3-[4-(sulfamoylmethyl)anilino]propanoic acid?
The InChIKey is VGFMSNGEEXMAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-7(11(15)16)10(14)13-9-4-2-8(3-5-9)6-19(12,17)18/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)(H2,12,17,18).
What are the key properties of 2-methyl-3-oxo-3-[4-(sulfamoylmethyl)anilino]propanoic acid?
2-methyl-3-oxo-3-[4-(sulfamoylmethyl)anilino]propanoic acid has a molecular weight of 286.31 g/mol, XLogP of 0.13, 5 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-[4-(sulfamoylmethyl)anilino]propanoic acid is sourced from PubChem (CID 114898086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).