4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid

C14H19N3O3 — CID 117444269

IUPAC4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C14H19N3O3/c15-12(5-6-14(19)20)10-1-3-11(4-2-10)17-8-7-16-13(18)9-17/h1-4,12H,5-9,15H2,(H,16,18)(H,19,20)
InChIKeyGLFRURURTJJMFE-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.49
Rot. Bonds5

About 4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid

4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid (PubChem CID 117444269) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid
PubChem CID117444269
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C14H19N3O3/c15-12(5-6-14(19)20)10-1-3-11(4-2-10)17-8-7-16-13(18)9-17/h1-4,12H,5-9,15H2,(H,16,18)(H,19,20)
InChIKeyGLFRURURTJJMFE-UHFFFAOYSA-N
XLogP0.49
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 117410844
4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid
CID 117367766
4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid
CID 117365098
2-[1-[4-(3-oxopiperazin-1-yl)phenyl]cyclopropyl]acetic acid
CID 117438268
4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid
CID 117370535
4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid
CID 117444732
4-[4-(2-aminoethyl)phenyl]piperazin-2-one
CID 83822156
4-(4-ethylphenyl)piperazin-2-one
CID 117005105
1-[4-[(1S)-1-aminoethyl]phenyl]-1,4-diazepan-5-one
CID 63369103
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117
3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid
CID 53417398
4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one
CID 124555736

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid (CID 117444269) is 4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid is NC(CCC(=O)O)c1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of 4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid?
The InChIKey is GLFRURURTJJMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-12(5-6-14(19)20)10-1-3-11(4-2-10)17-8-7-16-13(18)9-17/h1-4,12H,5-9,15H2,(H,16,18)(H,19,20).
What are the key properties of 4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid?
4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid has a molecular weight of 277.32 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 117444269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).