2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid

C15H20O4S — CID 61342443

IUPAC2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)S(=O)(=O)CC1CCCC1
InChIInChI=1S/C15H20O4S/c16-15(17)14(10-12-6-2-1-3-7-12)20(18,19)11-13-8-4-5-9-13/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,17)
InChIKeyKULKRQZOOWZVMX-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.29
Rot. Bonds6

About 2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid

2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid (PubChem CID 61342443) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid
PubChem CID61342443
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)S(=O)(=O)CC1CCCC1
InChIInChI=1S/C15H20O4S/c16-15(17)14(10-12-6-2-1-3-7-12)20(18,19)11-13-8-4-5-9-13/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,17)
InChIKeyKULKRQZOOWZVMX-UHFFFAOYSA-N
XLogP2.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-2-sulfamoylpropanoic acid
CID 70062822
(2R)-2-methylsulfonyl-3-phenylpropanoic acid
CID 93311954
(2R)-2-benzyl-3-cyclopentylsulfonylpropanoic acid
CID 70042676
(2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid
CID 67853712
2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid
CID 63558168
2-benzyl-3-[(2-cyclopentylacetyl)amino]propanoic acid
CID 119233645
cyclohexylmethyl 2-amino-3-phenylpropanoate
CID 62383262
2-heptylsulfonyl-3-phenylpropanoic acid
CID 60793032
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid
CID 54935646
(2R)-2-(cyclohexylsulfonylamino)-3-phenylpropanoic acid
CID 104901982
(2R)-2-(1-cyclopentylpropan-2-ylamino)-3-phenylpropanoic acid
CID 122037865

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid?
The IUPAC name of 2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid (CID 61342443) is 2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)S(=O)(=O)CC1CCCC1.
What is the InChIKey of 2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid?
The InChIKey is KULKRQZOOWZVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c16-15(17)14(10-12-6-2-1-3-7-12)20(18,19)11-13-8-4-5-9-13/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,17).
What are the key properties of 2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid?
2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid is sourced from PubChem (CID 61342443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).