methyl 4-(sulfamoylamino)butanoate

C5H12N2O4S — CID 112684103

IUPACmethyl 4-(sulfamoylamino)butanoate
SMILESCOC(=O)CCCNS(N)(=O)=O
InChIInChI=1S/C5H12N2O4S/c1-11-5(8)3-2-4-7-12(6,9)10/h7H,2-4H2,1H3,(H2,6,9,10)
InChIKeyGLPAUWFHGIOYNC-UHFFFAOYSA-N
MW196.23 g/mol
LogP-1.27
Rot. Bonds5

About methyl 4-(sulfamoylamino)butanoate

methyl 4-(sulfamoylamino)butanoate (PubChem CID 112684103) has the molecular formula C5H12N2O4S and a molecular weight of 196.23 g/mol. Its IUPAC name is methyl 4-(sulfamoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(sulfamoylamino)butanoate
PubChem CID112684103
Molecular FormulaC5H12N2O4S
Molecular Weight196.23 g/mol
Exact Mass196.05
IUPAC Namemethyl 4-(sulfamoylamino)butanoate
SMILESCOC(=O)CCCNS(N)(=O)=O
InChIInChI=1S/C5H12N2O4S/c1-11-5(8)3-2-4-7-12(6,9)10/h7H,2-4H2,1H3,(H2,6,9,10)
InChIKeyGLPAUWFHGIOYNC-UHFFFAOYSA-N
XLogP-1.27
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-aminobutanoate
CID 18614
(4-Methoxy-4-oxobutyl)azanium
CID 1712100
Methyl 4,4-diaminobutanoate
CID 87755371
Ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate
CID 114811585
Ethyl 4-[(methylsulfonyl)amino]butanoate
CID 53959923
Methyl 4-(sulfanylamino)butanoate
CID 59695415
CID 59828578
CID 59828578
Methyl 4-(methanesulfonamido)butanoate
CID 60650290
(4-Methoxy-4-oxobutyl)sulfamic acid
CID 87376830
1-Ethoxy-1-oxo-4-(sulfinatoamino)butane
CID 91294709
1-Methoxy-1-oxo-4-(sulfinatoamino)butane
CID 91541700
Methyl 4-(2-chloroethylsulfamoylamino)butanoate
CID 130470328

Frequently Asked Questions

What is the IUPAC name of methyl 4-(sulfamoylamino)butanoate?
The IUPAC name of methyl 4-(sulfamoylamino)butanoate (CID 112684103) is methyl 4-(sulfamoylamino)butanoate.
What is the SMILES notation for methyl 4-(sulfamoylamino)butanoate?
The canonical SMILES for methyl 4-(sulfamoylamino)butanoate is COC(=O)CCCNS(N)(=O)=O.
What is the InChIKey of methyl 4-(sulfamoylamino)butanoate?
The InChIKey is GLPAUWFHGIOYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O4S/c1-11-5(8)3-2-4-7-12(6,9)10/h7H,2-4H2,1H3,(H2,6,9,10).
What are the key properties of methyl 4-(sulfamoylamino)butanoate?
methyl 4-(sulfamoylamino)butanoate has a molecular weight of 196.23 g/mol, XLogP of -1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(sulfamoylamino)butanoate is sourced from PubChem (CID 112684103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).