2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid

C8H9N3O5 — CID 10036667

IUPAC2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid
SMILESNN(CC(=O)O)C(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C8H9N3O5/c9-11(4-8(15)16)7(14)3-10-5(12)1-2-6(10)13/h1-2H,3-4,9H2,(H,15,16)
InChIKeyOCALFWRIWOTSFX-UHFFFAOYSA-N
MW227.18 g/mol
LogP-2.30
Rot. Bonds4

About 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid

2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid (PubChem CID 10036667) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid
PubChem CID10036667
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid
SMILESNN(CC(=O)O)C(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C8H9N3O5/c9-11(4-8(15)16)7(14)3-10-5(12)1-2-6(10)13/h1-2H,3-4,9H2,(H,15,16)
InChIKeyOCALFWRIWOTSFX-UHFFFAOYSA-N
XLogP-2.30
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-2.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid (CID 10036667) is 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid is NN(CC(=O)O)C(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid?
The InChIKey is OCALFWRIWOTSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5/c9-11(4-8(15)16)7(14)3-10-5(12)1-2-6(10)13/h1-2H,3-4,9H2,(H,15,16).
What are the key properties of 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid?
2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid has a molecular weight of 227.18 g/mol, XLogP of -2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 10036667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).