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

C18H26N2O4 — CID 125154249

IUPAC(2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESCc1ccc(C)c(O[C@@H](C)C(=O)N2CCN([C@@H](C)C(=O)O)CC2)c1
InChIInChI=1S/C18H26N2O4/c1-12-5-6-13(2)16(11-12)24-15(4)17(21)20-9-7-19(8-10-20)14(3)18(22)23/h5-6,11,14-15H,7-10H2,1-4H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyYYEULFCKZRZKPK-GJZGRUSLSA-N
MW334.42 g/mol
LogP1.69
Rot. Bonds5

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

(2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid (PubChem CID 125154249) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
PubChem CID125154249
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESCc1ccc(C)c(O[C@@H](C)C(=O)N2CCN([C@@H](C)C(=O)O)CC2)c1
InChIInChI=1S/C18H26N2O4/c1-12-5-6-13(2)16(11-12)24-15(4)17(21)20-9-7-19(8-10-20)14(3)18(22)23/h5-6,11,14-15H,7-10H2,1-4H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyYYEULFCKZRZKPK-GJZGRUSLSA-N
XLogP1.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

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Related Compounds

1-[2-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793798
3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 125151357
(2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 125152756
2-(2-amino-4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 61313803
(2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 124686905
2-(2-fluoro-5-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 64855022
(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 124683688
2-(5-methyl-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24696652
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 61312232
2-(2,5-dimethylphenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 121113802
2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 6470912
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 78947051

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid (CID 125154249) is (2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid is Cc1ccc(C)c(O[C@@H](C)C(=O)N2CCN([C@@H](C)C(=O)O)CC2)c1.
What is the InChIKey of (2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid?
The InChIKey is YYEULFCKZRZKPK-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12-5-6-13(2)16(11-12)24-15(4)17(21)20-9-7-19(8-10-20)14(3)18(22)23/h5-6,11,14-15H,7-10H2,1-4H3,(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid?
(2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 125154249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).