(3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid

C8H12N2O4 — CID 59840651

IUPAC(3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid
SMILESC[C@@H](CC(=O)O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C8H12N2O4/c1-5(2-8(13)14)10-3-6(11)9-7(12)4-10/h5H,2-4H2,1H3,(H,13,14)(H,9,11,12)/t5-/m0/s1
InChIKeyBGMHTGVZTKPMGV-YFKPBYRVSA-N
MW200.19 g/mol
LogP-1.19
Rot. Bonds3

About (3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid

(3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid (PubChem CID 59840651) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is (3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid
PubChem CID59840651
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name(3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid
SMILESC[C@@H](CC(=O)O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C8H12N2O4/c1-5(2-8(13)14)10-3-6(11)9-7(12)4-10/h5H,2-4H2,1H3,(H,13,14)(H,9,11,12)/t5-/m0/s1
InChIKeyBGMHTGVZTKPMGV-YFKPBYRVSA-N
XLogP-1.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid?
The IUPAC name of (3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid (CID 59840651) is (3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid.
What is the SMILES notation for (3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid?
The canonical SMILES for (3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid is C[C@@H](CC(=O)O)N1CC(=O)NC(=O)C1.
What is the InChIKey of (3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid?
The InChIKey is BGMHTGVZTKPMGV-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-5(2-8(13)14)10-3-6(11)9-7(12)4-10/h5H,2-4H2,1H3,(H,13,14)(H,9,11,12)/t5-/m0/s1.
What are the key properties of (3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid?
(3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid has a molecular weight of 200.19 g/mol, XLogP of -1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dioxopiperazin-1-yl)butanoic acid is sourced from PubChem (CID 59840651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).