3-(ethoxycarbonylsulfamoylamino)butanoic acid

C7H14N2O6S — CID 114462086

IUPAC3-(ethoxycarbonylsulfamoylamino)butanoic acid
SMILESCCOC(=O)NS(=O)(=O)NC(C)CC(=O)O
InChIInChI=1S/C7H14N2O6S/c1-3-15-7(12)9-16(13,14)8-5(2)4-6(10)11/h5,8H,3-4H2,1-2H3,(H,9,12)(H,10,11)
InChIKeyZSECXOCBWNFJOW-UHFFFAOYSA-N
MW254.26 g/mol
LogP-0.57
Rot. Bonds6

About 3-(ethoxycarbonylsulfamoylamino)butanoic acid

3-(ethoxycarbonylsulfamoylamino)butanoic acid (PubChem CID 114462086) has the molecular formula C7H14N2O6S and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-(ethoxycarbonylsulfamoylamino)butanoic acid.

Molecular Properties

Compound Name3-(ethoxycarbonylsulfamoylamino)butanoic acid
PubChem CID114462086
Molecular FormulaC7H14N2O6S
Molecular Weight254.26 g/mol
Exact Mass254.06
IUPAC Name3-(ethoxycarbonylsulfamoylamino)butanoic acid
SMILESCCOC(=O)NS(=O)(=O)NC(C)CC(=O)O
InChIInChI=1S/C7H14N2O6S/c1-3-15-7(12)9-16(13,14)8-5(2)4-6(10)11/h5,8H,3-4H2,1-2H3,(H,9,12)(H,10,11)
InChIKeyZSECXOCBWNFJOW-UHFFFAOYSA-N
XLogP-0.57
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxycarbonylsulfamoylamino)butanoic acid?
The IUPAC name of 3-(ethoxycarbonylsulfamoylamino)butanoic acid (CID 114462086) is 3-(ethoxycarbonylsulfamoylamino)butanoic acid.
What is the SMILES notation for 3-(ethoxycarbonylsulfamoylamino)butanoic acid?
The canonical SMILES for 3-(ethoxycarbonylsulfamoylamino)butanoic acid is CCOC(=O)NS(=O)(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-(ethoxycarbonylsulfamoylamino)butanoic acid?
The InChIKey is ZSECXOCBWNFJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O6S/c1-3-15-7(12)9-16(13,14)8-5(2)4-6(10)11/h5,8H,3-4H2,1-2H3,(H,9,12)(H,10,11).
What are the key properties of 3-(ethoxycarbonylsulfamoylamino)butanoic acid?
3-(ethoxycarbonylsulfamoylamino)butanoic acid has a molecular weight of 254.26 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxycarbonylsulfamoylamino)butanoic acid is sourced from PubChem (CID 114462086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).