2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid

C13H15N3O4 — CID 117443967

IUPAC2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
SMILESNC(Cc1ccccc1N1CC(=O)NC(=O)C1)C(=O)O
InChIInChI=1S/C13H15N3O4/c14-9(13(19)20)5-8-3-1-2-4-10(8)16-6-11(17)15-12(18)7-16/h1-4,9H,5-7,14H2,(H,19,20)(H,15,17,18)
InChIKeyHSAMTHMIQVUCGV-UHFFFAOYSA-N
MW277.28 g/mol
LogP-0.90
Rot. Bonds4

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

2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid (PubChem CID 117443967) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
PubChem CID117443967
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
SMILESNC(Cc1ccccc1N1CC(=O)NC(=O)C1)C(=O)O
InChIInChI=1S/C13H15N3O4/c14-9(13(19)20)5-8-3-1-2-4-10(8)16-6-11(17)15-12(18)7-16/h1-4,9H,5-7,14H2,(H,19,20)(H,15,17,18)
InChIKeyHSAMTHMIQVUCGV-UHFFFAOYSA-N
XLogP-0.90
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(2-morpholin-4-ylphenyl)propanoic acid
CID 23510312
4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione
CID 117375744
4-[2-(2-amino-2-methylpropyl)phenyl]piperazine-2,6-dione
CID 117407706
2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid
CID 117410307
(2R)-2-amino-3-(2-boronophenyl)propanoic acid
CID 131503499
4-[2-(piperidin-4-ylmethyl)phenyl]piperazine-2,6-dione
CID 117463844
(2R)-2-amino-3-(2-(131I)iodophenyl)propanoic acid
CID 10447189
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
2-amino-3-[2-(fluoromethyl)phenyl]propanoic acid
CID 18439515
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
2-amino-3-(2-oxo-1H-pyridin-3-yl)propanoic acid
CID 22326309
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid (CID 117443967) is 2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid is NC(Cc1ccccc1N1CC(=O)NC(=O)C1)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid?
The InChIKey is HSAMTHMIQVUCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-9(13(19)20)5-8-3-1-2-4-10(8)16-6-11(17)15-12(18)7-16/h1-4,9H,5-7,14H2,(H,19,20)(H,15,17,18).
What are the key properties of 2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid?
2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid has a molecular weight of 277.28 g/mol, XLogP of -0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117443967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).