4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid

C9H19NO4S — CID 60829263

IUPAC4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid
SMILESCCS(=O)(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C9H19NO4S/c1-4-15(13,14)10(8(2)3)7-5-6-9(11)12/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyVEDVOMVDHTZDHP-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.91
Rot. Bonds7

About 4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid

4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid (PubChem CID 60829263) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid
PubChem CID60829263
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid
SMILESCCS(=O)(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C9H19NO4S/c1-4-15(13,14)10(8(2)3)7-5-6-9(11)12/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyVEDVOMVDHTZDHP-UHFFFAOYSA-N
XLogP0.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-1,1-dioxo-1,2-thiazolidine-5-carboxylic acid
CID 121582537
4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
4-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876267
4-[Difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829785
4-[Pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60952310
4-[Propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
CID 83067801
4-[Methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
CID 83068099
2-[Di(butan-2-yl)sulfamoyl]acetic acid
CID 18988670
3-(Dipropylsulfamoyl)propanoic acid
CID 24253495
2-Isothiazolidinebutanoic acid, 1,1-dioxide
CID 24688850
4-(Dipropylsulfamoyl)butanoic acid
CID 28513702
3-[Butyl(ethyl)sulfamoyl]propanoic acid
CID 28773925

Frequently Asked Questions

What is the IUPAC name of 4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid (CID 60829263) is 4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid is CCS(=O)(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid?
The InChIKey is VEDVOMVDHTZDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-4-15(13,14)10(8(2)3)7-5-6-9(11)12/h8H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid?
4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid has a molecular weight of 237.32 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethylsulfonyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 60829263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).