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

C12H13N3O4 — CID 117412032

IUPAC2-amino-2-[2-(2,3-dioxopiperazin-1-yl)phenyl]acetic acid
SMILESNC(C(=O)O)c1ccccc1N1CCNC(=O)C1=O
InChIInChI=1S/C12H13N3O4/c13-9(12(18)19)7-3-1-2-4-8(7)15-6-5-14-10(16)11(15)17/h1-4,9H,5-6,13H2,(H,14,16)(H,18,19)
InChIKeyJXUWSOAZTHOHFN-UHFFFAOYSA-N
MW263.25 g/mol
LogP-0.77
Rot. Bonds3

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

2-amino-2-[2-(2,3-dioxopiperazin-1-yl)phenyl]acetic acid (PubChem CID 117412032) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-amino-2-[2-(2,3-dioxopiperazin-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-(2,3-dioxopiperazin-1-yl)phenyl]acetic acid
PubChem CID117412032
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-amino-2-[2-(2,3-dioxopiperazin-1-yl)phenyl]acetic acid
SMILESNC(C(=O)O)c1ccccc1N1CCNC(=O)C1=O
InChIInChI=1S/C12H13N3O4/c13-9(12(18)19)7-3-1-2-4-8(7)15-6-5-14-10(16)11(15)17/h1-4,9H,5-6,13H2,(H,14,16)(H,18,19)
InChIKeyJXUWSOAZTHOHFN-UHFFFAOYSA-N
XLogP-0.77
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(2,3-dioxopiperazin-1-yl)phenyl]acetic acid?
The IUPAC name of 2-amino-2-[2-(2,3-dioxopiperazin-1-yl)phenyl]acetic acid (CID 117412032) is 2-amino-2-[2-(2,3-dioxopiperazin-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-(2,3-dioxopiperazin-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-amino-2-[2-(2,3-dioxopiperazin-1-yl)phenyl]acetic acid is NC(C(=O)O)c1ccccc1N1CCNC(=O)C1=O.
What is the InChIKey of 2-amino-2-[2-(2,3-dioxopiperazin-1-yl)phenyl]acetic acid?
The InChIKey is JXUWSOAZTHOHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c13-9(12(18)19)7-3-1-2-4-8(7)15-6-5-14-10(16)11(15)17/h1-4,9H,5-6,13H2,(H,14,16)(H,18,19).
What are the key properties of 2-amino-2-[2-(2,3-dioxopiperazin-1-yl)phenyl]acetic acid?
2-amino-2-[2-(2,3-dioxopiperazin-1-yl)phenyl]acetic acid has a molecular weight of 263.25 g/mol, XLogP of -0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(2,3-dioxopiperazin-1-yl)phenyl]acetic acid is sourced from PubChem (CID 117412032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).