4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid

C13H19NO4S — CID 39385608

IUPAC4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H19NO4S/c1-14(10-5-8-13(15)16)19(17,18)11-9-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,15,16)
InChIKeySZFRDDMETXNNOD-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.36
Rot. Bonds8

About 4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid

4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid (PubChem CID 39385608) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid
PubChem CID39385608
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H19NO4S/c1-14(10-5-8-13(15)16)19(17,18)11-9-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,15,16)
InChIKeySZFRDDMETXNNOD-UHFFFAOYSA-N
XLogP1.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate
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CID 23043994
4-[methyl(2-phenoxyethyl)sulfamoyl]butanoic acid
CID 60953631
4-[methyl(2-pyridin-2-ylethyl)sulfamoyl]butanoic acid
CID 28774366
N-(2,2-dimethylpropyl)-N-methyl-2-phenylethanesulfonamide
CID 110669403
4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829438
N-methyl-2-phenyl-N-(2-piperidin-1-ylethyl)ethanesulfonamide
CID 110753480
4-[benzyl(propyl)sulfamoyl]butanoic acid
CID 43173076
4-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid
CID 115776536
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
15-phenylpentadecanoic acid
CID 2737151

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid?
The IUPAC name of 4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid (CID 39385608) is 4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)CCc1ccccc1.
What is the InChIKey of 4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid?
The InChIKey is SZFRDDMETXNNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-14(10-5-8-13(15)16)19(17,18)11-9-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,15,16).
What are the key properties of 4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid?
4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid has a molecular weight of 285.36 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid is sourced from PubChem (CID 39385608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).