4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid

C15H19N3O4 — CID 117490624

IUPAC4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
SMILESCN1C(=O)CN(c2ccccc2C(N)CCC(=O)O)CC1=O
InChIInChI=1S/C15H19N3O4/c1-17-13(19)8-18(9-14(17)20)12-5-3-2-4-10(12)11(16)6-7-15(21)22/h2-5,11H,6-9,16H2,1H3,(H,21,22)
InChIKeyIGWRKHMRANOKIB-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.36
Rot. Bonds5

About 4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid

4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid (PubChem CID 117490624) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
PubChem CID117490624
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
SMILESCN1C(=O)CN(c2ccccc2C(N)CCC(=O)O)CC1=O
InChIInChI=1S/C15H19N3O4/c1-17-13(19)8-18(9-14(17)20)12-5-3-2-4-10(12)11(16)6-7-15(21)22/h2-5,11H,6-9,16H2,1H3,(H,21,22)
InChIKeyIGWRKHMRANOKIB-UHFFFAOYSA-N
XLogP0.36
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione
CID 117412522
4-amino-4-[2-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]butanoic acid
CID 117444266
(4S)-4-amino-4-[2-(4-hydroxypiperidin-1-yl)phenyl]butanoic acid
CID 67452418
2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
CID 117442215
4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid
CID 117373605
4-amino-4-(2-aminophenyl)butanoic acid
CID 55297082
3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117413219
3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
CID 117489623
ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate
CID 117489508
4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione
CID 117375744
3-amino-3-(2-piperidin-1-ylphenyl)propanoic acid
CID 117374279
2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
CID 117489614

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid (CID 117490624) is 4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid is CN1C(=O)CN(c2ccccc2C(N)CCC(=O)O)CC1=O.
What is the InChIKey of 4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid?
The InChIKey is IGWRKHMRANOKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-17-13(19)8-18(9-14(17)20)12-5-3-2-4-10(12)11(16)6-7-15(21)22/h2-5,11H,6-9,16H2,1H3,(H,21,22).
What are the key properties of 4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid?
4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid has a molecular weight of 305.33 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 117490624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).