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

C14H22N2O4S — CID 65220733

IUPAC2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNS(=O)(=O)N(C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-11(2)13(14(17)18)9-15-21(19,20)16(3)10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H,17,18)
InChIKeyVHJJYRXEOFFKQE-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.31
Rot. Bonds8

About 2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid

2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid (PubChem CID 65220733) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid
PubChem CID65220733
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNS(=O)(=O)N(C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-11(2)13(14(17)18)9-15-21(19,20)16(3)10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H,17,18)
InChIKeyVHJJYRXEOFFKQE-UHFFFAOYSA-N
XLogP1.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[[benzyl(methyl)sulfamoyl]amino]-2-hydroxypropanoic acid
CID 107835221
4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid
CID 81066544
4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid
CID 114814469
[methyl-[[2-methyl-3-(methylamino)propyl]sulfamoyl]amino]methylbenzene
CID 115302718
[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl-methylamino]methylbenzene
CID 79256333
2-[[benzyl(methyl)sulfamoyl]amino]-3-hydroxypropanoic acid
CID 43245147
3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid
CID 18522094
[(2-ethyl-2-hydroxybutyl)sulfamoyl-methylamino]methylbenzene
CID 65112961
[methyl-[2-(methylamino)ethylsulfamoyl]amino]methylbenzene
CID 62659313
[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-methylamino]methylbenzene
CID 43501816
2-[[benzyl(methyl)sulfamoyl]amino]oxyacetamide
CID 112673453
N-[benzyl(methyl)sulfamoyl]-2-benzylsulfanylpropanamide
CID 55824374

Frequently Asked Questions

What is the IUPAC name of 2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid (CID 65220733) is 2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid is CC(C)C(CNS(=O)(=O)N(C)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid?
The InChIKey is VHJJYRXEOFFKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-11(2)13(14(17)18)9-15-21(19,20)16(3)10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid?
2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).