(2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid

C20H23NO2S — CID 100554036

IUPAC(2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1Sc1ccccc1)N1CCCCC1
InChIInChI=1S/C20H23NO2S/c22-20(23)18(21-13-7-2-8-14-21)15-16-9-5-6-12-19(16)24-17-10-3-1-4-11-17/h1,3-6,9-12,18H,2,7-8,13-15H2,(H,22,23)/t18-/m0/s1
InChIKeyOXBFAKHWOPQTII-SFHVURJKSA-N
MW341.48 g/mol
LogP4.32
Rot. Bonds6

About (2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid

(2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid (PubChem CID 100554036) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is (2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid
PubChem CID100554036
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name(2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1Sc1ccccc1)N1CCCCC1
InChIInChI=1S/C20H23NO2S/c22-20(23)18(21-13-7-2-8-14-21)15-16-9-5-6-12-19(16)24-17-10-3-1-4-11-17/h1,3-6,9-12,18H,2,7-8,13-15H2,(H,22,23)/t18-/m0/s1
InChIKeyOXBFAKHWOPQTII-SFHVURJKSA-N
XLogP4.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 100554006
(2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100554100
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100523970
(2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100553982
(2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid
CID 100552666
(2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid
CID 100549910
3-(2-fluorophenyl)-2-morpholin-4-ylpropanoic acid
CID 82088132
(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 94695695
3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82086532
3-(2-fluorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241481
(2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549730
3-(4-methoxyphenyl)-2-piperidin-1-ylpropanoic acid
CID 82091210

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid?
The IUPAC name of (2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid (CID 100554036) is (2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid.
What is the SMILES notation for (2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid?
The canonical SMILES for (2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid is O=C(O)[C@H](Cc1ccccc1Sc1ccccc1)N1CCCCC1.
What is the InChIKey of (2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid?
The InChIKey is OXBFAKHWOPQTII-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO2S/c22-20(23)18(21-13-7-2-8-14-21)15-16-9-5-6-12-19(16)24-17-10-3-1-4-11-17/h1,3-6,9-12,18H,2,7-8,13-15H2,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid?
(2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid has a molecular weight of 341.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid is sourced from PubChem (CID 100554036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).