4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid

C12H23NO6S — CID 61457143

IUPAC4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCOC(=O)CCCS(=O)(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C12H23NO6S/c1-10(2)13(8-4-6-11(14)15)20(17,18)9-5-7-12(16)19-3/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyYFEFBAQEQMCKHS-UHFFFAOYSA-N
MW309.38 g/mol
LogP0.84
Rot. Bonds10

About 4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid

4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid (PubChem CID 61457143) has the molecular formula C12H23NO6S and a molecular weight of 309.38 g/mol. Its IUPAC name is 4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid
PubChem CID61457143
Molecular FormulaC12H23NO6S
Molecular Weight309.38 g/mol
Exact Mass309.12
IUPAC Name4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCOC(=O)CCCS(=O)(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C12H23NO6S/c1-10(2)13(8-4-6-11(14)15)20(17,18)9-5-7-12(16)19-3/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyYFEFBAQEQMCKHS-UHFFFAOYSA-N
XLogP0.84
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[Propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
CID 83067801
4-(Dipropylsulfamoyl)butanoic acid
CID 28513702
3-[Butyl(ethyl)sulfamoyl]propanoic acid
CID 28773925
4-[Ethylsulfonyl(methyl)amino]butanoic acid
CID 39242294
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
3-Carboxypropyl-dimethyl-(2-sulfoethyl)azanium
CID 89434832
2-[3-Carboxypropyl(dimethyl)azaniumyl]ethanesulfonate
CID 140741616
Methyl 1,1-dioxo-2-propan-2-yl-1,2-thiazolidine-5-carboxylate
CID 145722887
4-(Diethylsulfamoyl)butanoic acid
CID 28513641
4-[Butyl(methyl)sulfamoyl]butanoic acid
CID 28513685

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid (CID 61457143) is 4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid is COC(=O)CCCS(=O)(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid?
The InChIKey is YFEFBAQEQMCKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO6S/c1-10(2)13(8-4-6-11(14)15)20(17,18)9-5-7-12(16)19-3/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid?
4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid has a molecular weight of 309.38 g/mol, XLogP of 0.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-4-oxobutyl)sulfonyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 61457143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).