2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid

C26H36N4O6 — CID 67735891

IUPAC2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid
SMILESO=C(O)C(O)Cc1ccc(N2CCNCC2)cc1.O=C(O)C(O)Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/2C13H18N2O3/c2*16-12(13(17)18)9-10-1-3-11(4-2-10)15-7-5-14-6-8-15/h2*1-4,12,14,16H,5-9H2,(H,17,18)
InChIKeyMWOGCICHAGOCDM-UHFFFAOYSA-N
MW500.60 g/mol
LogP0.17
Rot. Bonds8

About 2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid

2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid (PubChem CID 67735891) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid
PubChem CID67735891
Molecular FormulaC26H36N4O6
Molecular Weight500.60 g/mol
Exact Mass500.26
IUPAC Name2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid
SMILESO=C(O)C(O)Cc1ccc(N2CCNCC2)cc1.O=C(O)C(O)Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/2C13H18N2O3/c2*16-12(13(17)18)9-10-1-3-11(4-2-10)15-7-5-14-6-8-15/h2*1-4,12,14,16H,5-9H2,(H,17,18)
InChIKeyMWOGCICHAGOCDM-UHFFFAOYSA-N
XLogP0.17
TPSA145.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 50.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylphenyl)piperazine
CID 4738749
(4-piperazin-1-ylphenyl)methanesulfinic acid
CID 174675760
2-hydroxy-3-(4-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82086871
2-phenyl-3-(4-piperidin-1-ylphenyl)propanoic acid
CID 82160408
3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide
CID 171899991
1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone
CID 19390831
(2R)-3-(4-benzylphenyl)-2-hydroxypropanoic acid
CID 150376143
2-(4-hydroxyphenyl)-3-(4-piperidin-1-ylphenyl)propanoic acid
CID 83953409
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748
1-[4-[(4-iodophenyl)methyl]phenyl]piperazine
CID 4738775
1-[4-(4-ethylphenyl)phenyl]piperazine
CID 82092038
butanedioic acid;1-(4-methoxyphenyl)piperazine
CID 18545024

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid?
The IUPAC name of 2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid (CID 67735891) is 2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid is O=C(O)C(O)Cc1ccc(N2CCNCC2)cc1.O=C(O)C(O)Cc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid?
The InChIKey is MWOGCICHAGOCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18N2O3/c2*16-12(13(17)18)9-10-1-3-11(4-2-10)15-7-5-14-6-8-15/h2*1-4,12,14,16H,5-9H2,(H,17,18).
What are the key properties of 2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid?
2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid has a molecular weight of 500.60 g/mol, XLogP of 0.17, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid is sourced from PubChem (CID 67735891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).