2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid

C13H19NO4S — CID 113415931

IUPAC2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid
SMILESCC(NS(=O)(=O)CCc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-10(13(15)16)11(2)14-19(17,18)9-8-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyIXYVPFPUILVSHX-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.26
Rot. Bonds7

About 2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid

2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid (PubChem CID 113415931) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid
PubChem CID113415931
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid
SMILESCC(NS(=O)(=O)CCc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-10(13(15)16)11(2)14-19(17,18)9-8-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyIXYVPFPUILVSHX-UHFFFAOYSA-N
XLogP1.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 11748178
(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 10891492
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide
CID 103912589
N-(1-chloropropan-2-yl)-2-phenylethanesulfonamide
CID 80688482
2-methyl-3-(2-phenylethylamino)butanoic acid
CID 79391507
N-(1-hydroxy-4-methylpentan-3-yl)-2-phenylethanesulfonamide
CID 103697877
2-(2-phenylethylsulfonylamino)pentanedioic acid
CID 60830006
2-methyl-3-(naphthalen-1-ylsulfonylamino)butanoic acid
CID 114795460
N-(2-hydroxypropyl)-2-phenylethanesulfonamide
CID 43502342
2-hydroxy-3-(2-phenylethylsulfonylamino)propanoic acid
CID 66167720
3-(4-phenylbutan-2-ylsulfamoyl)propanoic acid
CID 43361780
3-methyl-2-(2-phenylethylsulfonyl)butanoic acid
CID 105354653

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid?
The IUPAC name of 2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid (CID 113415931) is 2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid.
What is the SMILES notation for 2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid?
The canonical SMILES for 2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid is CC(NS(=O)(=O)CCc1ccccc1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid?
The InChIKey is IXYVPFPUILVSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-10(13(15)16)11(2)14-19(17,18)9-8-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid?
2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid has a molecular weight of 285.36 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid is sourced from PubChem (CID 113415931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).