4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid

C13H20N2O4S — CID 81066544

IUPAC4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid
SMILESCC(CNS(=O)(=O)N(C)Cc1ccccc1)CC(=O)O
InChIInChI=1S/C13H20N2O4S/c1-11(8-13(16)17)9-14-20(18,19)15(2)10-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H,16,17)
InChIKeyPCQFKAUMHAOFQY-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.06
Rot. Bonds8

About 4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid

4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid (PubChem CID 81066544) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid
PubChem CID81066544
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid
SMILESCC(CNS(=O)(=O)N(C)Cc1ccccc1)CC(=O)O
InChIInChI=1S/C13H20N2O4S/c1-11(8-13(16)17)9-14-20(18,19)15(2)10-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H,16,17)
InChIKeyPCQFKAUMHAOFQY-UHFFFAOYSA-N
XLogP1.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[methyl-[[2-methyl-3-(methylamino)propyl]sulfamoyl]amino]methylbenzene
CID 115302718
2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid
CID 65220733
(2S)-3-[[benzyl(methyl)sulfamoyl]amino]-2-hydroxypropanoic acid
CID 107835221
4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid
CID 114814469
[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl-methylamino]methylbenzene
CID 79256333
2-[[benzyl(methyl)sulfamoyl]amino]-3-hydroxypropanoic acid
CID 43245147
[methyl-[2-(methylamino)ethylsulfamoyl]amino]methylbenzene
CID 62659313
2-[[benzyl(methyl)sulfamoyl]amino]oxyacetamide
CID 112673453
5-[[benzyl(methyl)carbamoyl]amino]-3-methyl-5-oxopentanoic acid
CID 62942041
N-[benzyl(methyl)sulfamoyl]-2-benzylsulfanylpropanamide
CID 55824374
3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid
CID 18522094
[5-hydroxypentylsulfamoyl(methyl)amino]methylbenzene
CID 107319507

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid (CID 81066544) is 4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid is CC(CNS(=O)(=O)N(C)Cc1ccccc1)CC(=O)O.
What is the InChIKey of 4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid?
The InChIKey is PCQFKAUMHAOFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-11(8-13(16)17)9-14-20(18,19)15(2)10-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H,16,17).
What are the key properties of 4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid?
4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 81066544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).