3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid

C18H26N2O4 — CID 125151357

IUPAC3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESCc1ccc(C)c(O[C@H](C)C(=O)N2CCN(CCC(=O)O)CC2)c1
InChIInChI=1S/C18H26N2O4/c1-13-4-5-14(2)16(12-13)24-15(3)18(23)20-10-8-19(9-11-20)7-6-17(21)22/h4-5,12,15H,6-11H2,1-3H3,(H,21,22)/t15-/m1/s1
InChIKeyIXPWMCVDRCSUBM-OAHLLOKOSA-N
MW334.42 g/mol
LogP1.69
Rot. Bonds6

About 3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid

3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid (PubChem CID 125151357) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
PubChem CID125151357
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESCc1ccc(C)c(O[C@H](C)C(=O)N2CCN(CCC(=O)O)CC2)c1
InChIInChI=1S/C18H26N2O4/c1-13-4-5-14(2)16(12-13)24-15(3)18(23)20-10-8-19(9-11-20)7-6-17(21)22/h4-5,12,15H,6-11H2,1-3H3,(H,21,22)/t15-/m1/s1
InChIKeyIXPWMCVDRCSUBM-OAHLLOKOSA-N
XLogP1.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid with MolForge

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Related Compounds

4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid
CID 129381820
(2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 125154249
1-[2-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793798
2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 6470912
(2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one
CID 7694660
2-(5-methyl-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24696652
(2S)-2-(2,5-dimethylphenoxy)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 95706385
2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile
CID 95981302
2-[4-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]acetic acid
CID 119136172
4-hydroxy-1-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 119250789
2-(2-fluoro-5-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 64855022
2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid
CID 119178706

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid (CID 125151357) is 3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid is Cc1ccc(C)c(O[C@H](C)C(=O)N2CCN(CCC(=O)O)CC2)c1.
What is the InChIKey of 3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid?
The InChIKey is IXPWMCVDRCSUBM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13-4-5-14(2)16(12-13)24-15(3)18(23)20-10-8-19(9-11-20)7-6-17(21)22/h4-5,12,15H,6-11H2,1-3H3,(H,21,22)/t15-/m1/s1.
What are the key properties of 3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid?
3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 125151357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).