4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid

C10H19NO6S — CID 81065562

IUPAC4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid
SMILESCCOC(=O)CCS(=O)(=O)NCC(C)CC(=O)O
InChIInChI=1S/C10H19NO6S/c1-3-17-10(14)4-5-18(15,16)11-7-8(2)6-9(12)13/h8,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyRTDQXWMEYNYVQL-UHFFFAOYSA-N
MW281.33 g/mol
LogP-0.03
Rot. Bonds9

About 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid

4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 81065562) has the molecular formula C10H19NO6S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID81065562
Molecular FormulaC10H19NO6S
Molecular Weight281.33 g/mol
Exact Mass281.09
IUPAC Name4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid
SMILESCCOC(=O)CCS(=O)(=O)NCC(C)CC(=O)O
InChIInChI=1S/C10H19NO6S/c1-3-17-10(14)4-5-18(15,16)11-7-8(2)6-9(12)13/h8,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyRTDQXWMEYNYVQL-UHFFFAOYSA-N
XLogP-0.03
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2-aminobutylsulfamoyl)propanoate
CID 63730554
(2R)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 78972767
2-[2-[(3-ethoxy-3-oxopropyl)sulfonylamino]ethoxy]acetic acid
CID 79457741
ethyl 3-(butan-2-ylsulfamoyl)propanoate
CID 63900304
ethyl 4-hydrazinyl-3-methylbutanoate
CID 24836086
ethyl 2-[(4-hydroxy-2-methylbutyl)sulfamoyl]acetate
CID 66108874
4-(ethoxycarbonylamino)-3-methylbutanoic acid
CID 81065891
3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid
CID 63964847
ethyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]sulfamoyl]propanoate
CID 103844785
ethyl 3-(2-cyanoethylsulfamoyl)propanoate
CID 62653299
2-[1-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]cyclobutyl]acetic acid
CID 81164998
3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid
CID 81066190

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid (CID 81065562) is 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid is CCOC(=O)CCS(=O)(=O)NCC(C)CC(=O)O.
What is the InChIKey of 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is RTDQXWMEYNYVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S/c1-3-17-10(14)4-5-18(15,16)11-7-8(2)6-9(12)13/h8,11H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid?
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 281.33 g/mol, XLogP of -0.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81065562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).