4-(ethoxycarbonylsulfamoylamino)butanoic acid

C7H14N2O6S — CID 114461881

IUPAC4-(ethoxycarbonylsulfamoylamino)butanoic acid
SMILESCCOC(=O)NS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C7H14N2O6S/c1-2-15-7(12)9-16(13,14)8-5-3-4-6(10)11/h8H,2-5H2,1H3,(H,9,12)(H,10,11)
InChIKeyJNGIKQPZQVWPBB-UHFFFAOYSA-N
MW254.26 g/mol
LogP-0.57
Rot. Bonds7

About 4-(ethoxycarbonylsulfamoylamino)butanoic acid

4-(ethoxycarbonylsulfamoylamino)butanoic acid (PubChem CID 114461881) has the molecular formula C7H14N2O6S and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-(ethoxycarbonylsulfamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(ethoxycarbonylsulfamoylamino)butanoic acid
PubChem CID114461881
Molecular FormulaC7H14N2O6S
Molecular Weight254.26 g/mol
Exact Mass254.06
IUPAC Name4-(ethoxycarbonylsulfamoylamino)butanoic acid
SMILESCCOC(=O)NS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C7H14N2O6S/c1-2-15-7(12)9-16(13,14)8-5-3-4-6(10)11/h8H,2-5H2,1H3,(H,9,12)(H,10,11)
InChIKeyJNGIKQPZQVWPBB-UHFFFAOYSA-N
XLogP-0.57
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 5-0.57
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-(Sulfamoylamino)butanoic acid
CID 24693646
3-Methoxy-4-(methoxycarbonylsulfamoylamino)butanoic acid
CID 103153464
(2R)-2-(ethoxycarbonylsulfamoylamino)butanoic acid
CID 104929157
(2S)-2-(ethoxycarbonylsulfamoylamino)butanoic acid
CID 104929176
ethyl N-(4-hydroxybutylsulfamoyl)carbamate
CID 106844003
methyl N-(4-hydroxybutylsulfamoyl)carbamate
CID 106844075
4-(Ethoxycarbonylsulfamoylamino)-2-hydroxybutanoic acid
CID 107835246
(2S)-4-(ethoxycarbonylsulfamoylamino)-2-hydroxybutanoic acid
CID 107835301
Ethyl 4-(sulfamoylamino)butanoate
CID 112684052
Methyl 4-(sulfamoylamino)butanoate
CID 112684103
2-Methyl-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid
CID 113588713
3-Methyl-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid
CID 113588714

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxycarbonylsulfamoylamino)butanoic acid?
The IUPAC name of 4-(ethoxycarbonylsulfamoylamino)butanoic acid (CID 114461881) is 4-(ethoxycarbonylsulfamoylamino)butanoic acid.
What is the SMILES notation for 4-(ethoxycarbonylsulfamoylamino)butanoic acid?
The canonical SMILES for 4-(ethoxycarbonylsulfamoylamino)butanoic acid is CCOC(=O)NS(=O)(=O)NCCCC(=O)O.
What is the InChIKey of 4-(ethoxycarbonylsulfamoylamino)butanoic acid?
The InChIKey is JNGIKQPZQVWPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O6S/c1-2-15-7(12)9-16(13,14)8-5-3-4-6(10)11/h8H,2-5H2,1H3,(H,9,12)(H,10,11).
What are the key properties of 4-(ethoxycarbonylsulfamoylamino)butanoic acid?
4-(ethoxycarbonylsulfamoylamino)butanoic acid has a molecular weight of 254.26 g/mol, XLogP of -0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxycarbonylsulfamoylamino)butanoic acid is sourced from PubChem (CID 114461881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).