2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid

C8H17N3O5S — CID 55007854

IUPAC2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCS(N)(=O)=O)C(=O)O
InChIInChI=1S/C8H17N3O5S/c1-6(7(12)13)5-11(2)8(14)10-3-4-17(9,15)16/h6H,3-5H2,1-2H3,(H,10,14)(H,12,13)(H2,9,15,16)
InChIKeyWLJDIJFMCHVAHO-UHFFFAOYSA-N
MW267.31 g/mol
LogP-1.36
Rot. Bonds6

About 2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid

2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid (PubChem CID 55007854) has the molecular formula C8H17N3O5S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid
PubChem CID55007854
Molecular FormulaC8H17N3O5S
Molecular Weight267.31 g/mol
Exact Mass267.09
IUPAC Name2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCS(N)(=O)=O)C(=O)O
InChIInChI=1S/C8H17N3O5S/c1-6(7(12)13)5-11(2)8(14)10-3-4-17(9,15)16/h6H,3-5H2,1-2H3,(H,10,14)(H,12,13)(H2,9,15,16)
InChIKeyWLJDIJFMCHVAHO-UHFFFAOYSA-N
XLogP-1.36
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[methyl-[2-(1-methylcyclopropyl)ethylcarbamoyl]amino]propanoic acid
CID 122012432
3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 64575850
3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 106216057
2-methyl-3-[methyl(2-methylbutylcarbamoyl)amino]propanoic acid
CID 62692283
2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
CID 106917283
3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122014323
3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003314
2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
CID 63833535
2-methyl-3-[methyl-[2-(2-methylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 79757557
2-bromo-N-(2-sulfamoylethyl)propanamide
CID 107903383
3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006874
3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122011279

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid (CID 55007854) is 2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid is CC(CN(C)C(=O)NCCS(N)(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid?
The InChIKey is WLJDIJFMCHVAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O5S/c1-6(7(12)13)5-11(2)8(14)10-3-4-17(9,15)16/h6H,3-5H2,1-2H3,(H,10,14)(H,12,13)(H2,9,15,16).
What are the key properties of 2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid?
2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid has a molecular weight of 267.31 g/mol, XLogP of -1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 55007854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).