4-(methylsulfamoylamino)butanoic acid

C5H12N2O4S — CID 114805169

IUPAC4-(methylsulfamoylamino)butanoic acid
SMILESCNS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C5H12N2O4S/c1-6-12(10,11)7-4-2-3-5(8)9/h6-7H,2-4H2,1H3,(H,8,9)
InChIKeyOBHNJIOZJSRTLI-UHFFFAOYSA-N
MW196.23 g/mol
LogP-1.10
Rot. Bonds6

About 4-(methylsulfamoylamino)butanoic acid

4-(methylsulfamoylamino)butanoic acid (PubChem CID 114805169) has the molecular formula C5H12N2O4S and a molecular weight of 196.23 g/mol. Its IUPAC name is 4-(methylsulfamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(methylsulfamoylamino)butanoic acid
PubChem CID114805169
Molecular FormulaC5H12N2O4S
Molecular Weight196.23 g/mol
Exact Mass196.05
IUPAC Name4-(methylsulfamoylamino)butanoic acid
SMILESCNS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C5H12N2O4S/c1-6-12(10,11)7-4-2-3-5(8)9/h6-7H,2-4H2,1H3,(H,8,9)
InChIKeyOBHNJIOZJSRTLI-UHFFFAOYSA-N
XLogP-1.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(Sulfoamino)butanoic acid
CID 71349511
N-(N-sulfanyl)-4-aminobutyric acid
CID 129761304
4-[(Methylsulfonyl)amino]butanoic acid
CID 7446982
4-(2,2,2-Trifluoroethylsulfamoylamino)butanoic acid
CID 114805170
2-Methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 114806704
3-Methyl-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 114806731
1-Hydroxy-1-oxo-4-(sulfinatoamino)butane
CID 57148276
4-(Sulfinoamino)butanoic acid
CID 57148277
4-Aminobutyric acid ethyl carboxylate
CID 86613302
4-(2,2-Dimethylpropoxysulfonylamino)butanoic acid
CID 87178839
4-Aminobutanoic acid;azane
CID 87254464
(2S)-2-amino-4-(sulfamoylamino)butanoic acid
CID 87289524

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfamoylamino)butanoic acid?
The IUPAC name of 4-(methylsulfamoylamino)butanoic acid (CID 114805169) is 4-(methylsulfamoylamino)butanoic acid.
What is the SMILES notation for 4-(methylsulfamoylamino)butanoic acid?
The canonical SMILES for 4-(methylsulfamoylamino)butanoic acid is CNS(=O)(=O)NCCCC(=O)O.
What is the InChIKey of 4-(methylsulfamoylamino)butanoic acid?
The InChIKey is OBHNJIOZJSRTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O4S/c1-6-12(10,11)7-4-2-3-5(8)9/h6-7H,2-4H2,1H3,(H,8,9).
What are the key properties of 4-(methylsulfamoylamino)butanoic acid?
4-(methylsulfamoylamino)butanoic acid has a molecular weight of 196.23 g/mol, XLogP of -1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfamoylamino)butanoic acid is sourced from PubChem (CID 114805169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).