(2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid

C15H20O4S — CID 174406760

IUPAC(2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid
SMILESO=C(O)[C@H](CC1CCCC1)c1ccc(CS(=O)O)cc1
InChIInChI=1S/C15H20O4S/c16-15(17)14(9-11-3-1-2-4-11)13-7-5-12(6-8-13)10-20(18)19/h5-8,11,14H,1-4,9-10H2,(H,16,17)(H,18,19)/t14-/m1/s1
InChIKeyCSWQAQGUBWDTPC-CQSZACIVSA-N
MW296.39 g/mol
LogP3.16
Rot. Bonds6

About (2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid

(2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid (PubChem CID 174406760) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid
PubChem CID174406760
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name(2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid
SMILESO=C(O)[C@H](CC1CCCC1)c1ccc(CS(=O)O)cc1
InChIInChI=1S/C15H20O4S/c16-15(17)14(9-11-3-1-2-4-11)13-7-5-12(6-8-13)10-20(18)19/h5-8,11,14H,1-4,9-10H2,(H,16,17)(H,18,19)/t14-/m1/s1
InChIKeyCSWQAQGUBWDTPC-CQSZACIVSA-N
XLogP3.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-cyclopentyl-2-phenylpropanoic acid
CID 94855821
[4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid
CID 174382331
3-cyclopentyl-2-(3,4-difluorophenyl)propanoic acid
CID 18626637
(2R)-2-(3-chloro-4-cyclopentylsulfanylphenyl)-3-cyclopentylpropanoic acid
CID 67188777
3-cyclopentyl-2-(4-pyridin-3-ylphenyl)propanoic acid
CID 22467900
[4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid
CID 174382058
sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride
CID 173032720
3-cyclopentyl-2-(3-methoxyphenyl)propanoic acid
CID 22315267
[4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
CID 174374218
3-cyclohexyl-N-hydroxy-2-phenylpropanamide
CID 167915890
(2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid
CID 143893799
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid?
The IUPAC name of (2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid (CID 174406760) is (2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid.
What is the SMILES notation for (2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid?
The canonical SMILES for (2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid is O=C(O)[C@H](CC1CCCC1)c1ccc(CS(=O)O)cc1.
What is the InChIKey of (2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid?
The InChIKey is CSWQAQGUBWDTPC-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20O4S/c16-15(17)14(9-11-3-1-2-4-11)13-7-5-12(6-8-13)10-20(18)19/h5-8,11,14H,1-4,9-10H2,(H,16,17)(H,18,19)/t14-/m1/s1.
What are the key properties of (2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid?
(2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid has a molecular weight of 296.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid is sourced from PubChem (CID 174406760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).