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

C21H26N2O2 — CID 100551898

IUPAC(2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H26N2O2/c1-16-8-9-18(17(2)14-16)15-20(21(24)25)23-12-10-22(11-13-23)19-6-4-3-5-7-19/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeySPUJZBOXLBFXQR-FQEVSTJZSA-N
MW338.45 g/mol
LogP3.12
Rot. Bonds5

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

(2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid (PubChem CID 100551898) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
PubChem CID100551898
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H26N2O2/c1-16-8-9-18(17(2)14-16)15-20(21(24)25)23-12-10-22(11-13-23)19-6-4-3-5-7-19/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeySPUJZBOXLBFXQR-FQEVSTJZSA-N
XLogP3.12
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241457
3-(2-fluorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241481
2-(2,4-dimethylphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 7595587
3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241529
(2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100554100
(2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100553590
(2S)-3-(2,5-dimethylphenyl)-2-morpholin-4-ylpropanoic acid
CID 94693944
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
3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
CID 103224480
(2R)-N-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250150
2,4-dimethyl-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55694971

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The IUPAC name of (2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid (CID 100551898) is (2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The canonical SMILES for (2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid is Cc1ccc(C[C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)c(C)c1.
What is the InChIKey of (2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The InChIKey is SPUJZBOXLBFXQR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-16-8-9-18(17(2)14-16)15-20(21(24)25)23-12-10-22(11-13-23)19-6-4-3-5-7-19/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
(2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid has a molecular weight of 338.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 100551898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).