2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid

C15H22O4S — CID 139674741

IUPAC2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid
SMILESCC(C)(C)S(=O)(=O)CC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22O4S/c1-15(2,3)20(18,19)11-13(14(16)17)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,16,17)
InChIKeyGFLUVRVKGZGQSF-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.53
Rot. Bonds6

About 2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid

2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid (PubChem CID 139674741) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid
PubChem CID139674741
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid
SMILESCC(C)(C)S(=O)(=O)CC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22O4S/c1-15(2,3)20(18,19)11-13(14(16)17)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,16,17)
InChIKeyGFLUVRVKGZGQSF-UHFFFAOYSA-N
XLogP2.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoic acid
CID 18659799
(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
CID 124707867
ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate
CID 129362859
4-phenyl-2-tritylbutanoic acid
CID 174300549
4-amino-4-oxo-2-(2-phenylethyl)butanoic acid
CID 67288843
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
5-phenyl-2-(phosphorosomethyl)pentanoic acid
CID 172849260
(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid
CID 70166534
6-hydroxy-3-(2-phenylethyl)hexan-2-one
CID 174363911
2-methyl-4-phenylbutanoic acid
CID 66896591
3-(2-hydroxyethyl)-5-phenylpentan-2-one
CID 103344035

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid?
The IUPAC name of 2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid (CID 139674741) is 2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid.
What is the SMILES notation for 2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid?
The canonical SMILES for 2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid is CC(C)(C)S(=O)(=O)CC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid?
The InChIKey is GFLUVRVKGZGQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-15(2,3)20(18,19)11-13(14(16)17)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,16,17).
What are the key properties of 2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid?
2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid has a molecular weight of 298.40 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid is sourced from PubChem (CID 139674741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).