(2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid

C25H26N2O2S — CID 100554100

IUPAC(2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1Sc1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H26N2O2S/c28-25(29)23(27-17-15-26(16-18-27)21-10-3-1-4-11-21)19-20-9-7-8-14-24(20)30-22-12-5-2-6-13-22/h1-14,23H,15-19H2,(H,28,29)/t23-/m0/s1
InChIKeyNFIQQJWYMLBYFW-QHCPKHFHSA-N
MW418.56 g/mol
LogP4.66
Rot. Bonds7

About (2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid

(2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid (PubChem CID 100554100) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is (2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid
PubChem CID100554100
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name(2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1Sc1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H26N2O2S/c28-25(29)23(27-17-15-26(16-18-27)21-10-3-1-4-11-21)19-20-9-7-8-14-24(20)30-22-12-5-2-6-13-22/h1-14,23H,15-19H2,(H,28,29)/t23-/m0/s1
InChIKeyNFIQQJWYMLBYFW-QHCPKHFHSA-N
XLogP4.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 100554006
(2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid
CID 100554036
3-(2-fluorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241481
3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241529
(2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100551898
3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241457
(2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100553590
3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241491
3-(3,4-dichlorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241517
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100554250
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100523970
3-(2-fluorophenyl)-2-morpholin-4-ylpropanoic acid
CID 82088132

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid (CID 100554100) is (2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid is O=C(O)[C@H](Cc1ccccc1Sc1ccccc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid?
The InChIKey is NFIQQJWYMLBYFW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O2S/c28-25(29)23(27-17-15-26(16-18-27)21-10-3-1-4-11-21)19-20-9-7-8-14-24(20)30-22-12-5-2-6-13-22/h1-14,23H,15-19H2,(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid?
(2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid has a molecular weight of 418.56 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 100554100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).