4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid

C9H17NO6S — CID 60675497

IUPAC4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid
SMILESCOC(=O)CCS(=O)(=O)N(C)CCCC(=O)O
InChIInChI=1S/C9H17NO6S/c1-10(6-3-4-8(11)12)17(14,15)7-5-9(13)16-2/h3-7H2,1-2H3,(H,11,12)
InChIKeyGXBKROWOHLYJIG-UHFFFAOYSA-N
MW267.30 g/mol
LogP-0.32
Rot. Bonds8

About 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid

4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid (PubChem CID 60675497) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid
PubChem CID60675497
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid
SMILESCOC(=O)CCS(=O)(=O)N(C)CCCC(=O)O
InChIInChI=1S/C9H17NO6S/c1-10(6-3-4-8(11)12)17(14,15)7-5-9(13)16-2/h3-7H2,1-2H3,(H,11,12)
InChIKeyGXBKROWOHLYJIG-UHFFFAOYSA-N
XLogP-0.32
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-1,1-dioxo-1,2-thiazolidine-5-carboxylic acid
CID 121582537
Methyl 4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoate
CID 83060001
4-[Methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
CID 83068099
(4-Ethoxy-4-oxo-2-sulfobutyl)-trimethylazanium
CID 13800336
4-(Dipropylsulfamoyl)butanoic acid
CID 28513702
3-[Butyl(ethyl)sulfamoyl]propanoic acid
CID 28773925
4-[Methyl(methylsulfonyl)amino]butanoic acid
CID 39239437
4-[Ethylsulfonyl(methyl)amino]butanoic acid
CID 39242294
Methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)butanoate
CID 43620009
3-((3-Carboxypropyl)dimethylammonio)propane-1-sulfonate
CID 56969966
3-Carboxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 56969967
2-[Butyl(ethyl)sulfamoyl]propanoic acid
CID 61454716

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid (CID 60675497) is 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid is COC(=O)CCS(=O)(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid?
The InChIKey is GXBKROWOHLYJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-10(6-3-4-8(11)12)17(14,15)7-5-9(13)16-2/h3-7H2,1-2H3,(H,11,12).
What are the key properties of 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid?
4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid has a molecular weight of 267.30 g/mol, XLogP of -0.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 60675497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).