4-(methoxycarbonylsulfamoylamino)butanoic acid

C6H12N2O6S — CID 114461883

IUPAC4-(methoxycarbonylsulfamoylamino)butanoic acid
SMILESCOC(=O)NS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C6H12N2O6S/c1-14-6(11)8-15(12,13)7-4-2-3-5(9)10/h7H,2-4H2,1H3,(H,8,11)(H,9,10)
InChIKeyBXLQDMMOHKVTOV-UHFFFAOYSA-N
MW240.24 g/mol
LogP-0.96
Rot. Bonds6

About 4-(methoxycarbonylsulfamoylamino)butanoic acid

4-(methoxycarbonylsulfamoylamino)butanoic acid (PubChem CID 114461883) has the molecular formula C6H12N2O6S and a molecular weight of 240.24 g/mol. Its IUPAC name is 4-(methoxycarbonylsulfamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(methoxycarbonylsulfamoylamino)butanoic acid
PubChem CID114461883
Molecular FormulaC6H12N2O6S
Molecular Weight240.24 g/mol
Exact Mass240.04
IUPAC Name4-(methoxycarbonylsulfamoylamino)butanoic acid
SMILESCOC(=O)NS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C6H12N2O6S/c1-14-6(11)8-15(12,13)7-4-2-3-5(9)10/h7H,2-4H2,1H3,(H,8,11)(H,9,10)
InChIKeyBXLQDMMOHKVTOV-UHFFFAOYSA-N
XLogP-0.96
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
(4-Methoxy-4-oxobutyl)sulfamic acid
CID 87376830
4-(Dimethylsulfamoylamino)butanoic acid
CID 24263003
4-(Sulfamoylamino)butanoic acid
CID 24693646
1-Methoxy-1-oxo-4-(sulfinoamino)butane
CID 91541701
3-Methoxy-4-(methoxycarbonylsulfamoylamino)butanoic acid
CID 103153464
(2R)-2-(methoxycarbonylsulfamoylamino)butanoic acid
CID 104929159
(2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid
CID 104929178
methyl N-(4-hydroxybutylsulfamoyl)carbamate
CID 106844075
Ethyl 4-(sulfamoylamino)butanoate
CID 112684052
Methyl 4-(sulfamoylamino)butanoate
CID 112684103
3-(Methoxycarbonylsulfamoylamino)propanoic acid
CID 114461872

Frequently Asked Questions

What is the IUPAC name of 4-(methoxycarbonylsulfamoylamino)butanoic acid?
The IUPAC name of 4-(methoxycarbonylsulfamoylamino)butanoic acid (CID 114461883) is 4-(methoxycarbonylsulfamoylamino)butanoic acid.
What is the SMILES notation for 4-(methoxycarbonylsulfamoylamino)butanoic acid?
The canonical SMILES for 4-(methoxycarbonylsulfamoylamino)butanoic acid is COC(=O)NS(=O)(=O)NCCCC(=O)O.
What is the InChIKey of 4-(methoxycarbonylsulfamoylamino)butanoic acid?
The InChIKey is BXLQDMMOHKVTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O6S/c1-14-6(11)8-15(12,13)7-4-2-3-5(9)10/h7H,2-4H2,1H3,(H,8,11)(H,9,10).
What are the key properties of 4-(methoxycarbonylsulfamoylamino)butanoic acid?
4-(methoxycarbonylsulfamoylamino)butanoic acid has a molecular weight of 240.24 g/mol, XLogP of -0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxycarbonylsulfamoylamino)butanoic acid is sourced from PubChem (CID 114461883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).