4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid

C8H16N2O6S — CID 114462904

IUPAC4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid
SMILESCCOC(=O)NS(=O)(=O)NCC(C)CC(=O)O
InChIInChI=1S/C8H16N2O6S/c1-3-16-8(13)10-17(14,15)9-5-6(2)4-7(11)12/h6,9H,3-5H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyRGLKIXVERUVGGJ-UHFFFAOYSA-N
MW268.29 g/mol
LogP-0.32
Rot. Bonds7

About 4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid

4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid (PubChem CID 114462904) has the molecular formula C8H16N2O6S and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid
PubChem CID114462904
Molecular FormulaC8H16N2O6S
Molecular Weight268.29 g/mol
Exact Mass268.07
IUPAC Name4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid
SMILESCCOC(=O)NS(=O)(=O)NCC(C)CC(=O)O
InChIInChI=1S/C8H16N2O6S/c1-3-16-8(13)10-17(14,15)9-5-6(2)4-7(11)12/h6,9H,3-5H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyRGLKIXVERUVGGJ-UHFFFAOYSA-N
XLogP-0.32
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,2-Dimethylpropoxysulfonylamino)butanoic acid
CID 87178839
4-(2-Methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid
CID 163384968
(2S)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid
CID 104929101
(2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid
CID 104929155
2-[(Ethoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid
CID 113588683
4-(Ethoxycarbonylsulfamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 113588691
2-[(Ethoxycarbonylsulfamoylamino)methyl]-4-methylpentanoic acid
CID 113588711
2-Methyl-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid
CID 113588713
3-Methyl-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid
CID 113588714
5-(Ethoxycarbonylsulfamoylamino)-2-methylpentanoic acid
CID 113588742
4-(Ethoxycarbonylsulfamoylamino)butanoic acid
CID 114461881
4-(Propan-2-yloxycarbonylsulfamoylamino)butanoic acid
CID 114461882

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
The IUPAC name of 4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid (CID 114462904) is 4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
The canonical SMILES for 4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid is CCOC(=O)NS(=O)(=O)NCC(C)CC(=O)O.
What is the InChIKey of 4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
The InChIKey is RGLKIXVERUVGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O6S/c1-3-16-8(13)10-17(14,15)9-5-6(2)4-7(11)12/h6,9H,3-5H2,1-2H3,(H,10,13)(H,11,12).
What are the key properties of 4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid has a molecular weight of 268.29 g/mol, XLogP of -0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 114462904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).