3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid

C9H18N2O6S — CID 114462539

IUPAC3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid
SMILESCCOC(=O)NS(=O)(=O)N(CC)C(C)CC(=O)O
InChIInChI=1S/C9H18N2O6S/c1-4-11(7(3)6-8(12)13)18(15,16)10-9(14)17-5-2/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyORUCRFFNZIKNKR-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.16
Rot. Bonds7

About 3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid

3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid (PubChem CID 114462539) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid
PubChem CID114462539
Molecular FormulaC9H18N2O6S
Molecular Weight282.32 g/mol
Exact Mass282.09
IUPAC Name3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid
SMILESCCOC(=O)NS(=O)(=O)N(CC)C(C)CC(=O)O
InChIInChI=1S/C9H18N2O6S/c1-4-11(7(3)6-8(12)13)18(15,16)10-9(14)17-5-2/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyORUCRFFNZIKNKR-UHFFFAOYSA-N
XLogP0.16
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Dipropylsulfamoylamino)butanoic acid
CID 43361697
3-[4-Methoxybutan-2-ylsulfamoyl(methyl)amino]propanoic acid
CID 65684041
Methyl 3-[[3-hydroxypropyl(propan-2-yl)sulfamoyl]-methylamino]propanoate
CID 65685159
3-[Cyclopropyl(ethoxycarbonylsulfamoyl)amino]propanoic acid
CID 113588586
3-[Ethoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid
CID 113588589
3-[Tert-butyl(methoxycarbonylsulfamoyl)amino]propanoic acid
CID 113588591
3-[Ethyl(propan-2-yloxycarbonylsulfamoyl)amino]butanoic acid
CID 113588646
2-[4-(Ethoxycarbonylsulfamoyl)morpholin-3-yl]acetic acid
CID 113588712
ethyl N-[3-hydroxypropyl(propan-2-yl)sulfamoyl]carbamate
CID 113588898
Methyl 3-[ethoxycarbonylsulfamoyl(ethyl)amino]propanoate
CID 113589118
4-[Ethoxycarbonylsulfamoyl(methyl)amino]butanoic acid
CID 114462057
3-(Ethoxycarbonylsulfamoylamino)butanoic acid
CID 114462086

Frequently Asked Questions

What is the IUPAC name of 3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid?
The IUPAC name of 3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid (CID 114462539) is 3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid?
The canonical SMILES for 3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid is CCOC(=O)NS(=O)(=O)N(CC)C(C)CC(=O)O.
What is the InChIKey of 3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid?
The InChIKey is ORUCRFFNZIKNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6S/c1-4-11(7(3)6-8(12)13)18(15,16)10-9(14)17-5-2/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13).
What are the key properties of 3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid?
3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid has a molecular weight of 282.32 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxycarbonylsulfamoyl(ethyl)amino]butanoic acid is sourced from PubChem (CID 114462539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).