2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid

C7H9N3O4 — CID 118310026

IUPAC2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid
SMILESNC(N)(CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C7H9N3O4/c8-7(9,6(13)14)3-10-4(11)1-2-5(10)12/h1-2H,3,8-9H2,(H,13,14)
InChIKeyVUCNWSCQGWJZEP-UHFFFAOYSA-N
MW199.17 g/mol
LogP-2.39
Rot. Bonds3

About 2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid

2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 118310026) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid
PubChem CID118310026
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid
SMILESNC(N)(CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C7H9N3O4/c8-7(9,6(13)14)3-10-4(11)1-2-5(10)12/h1-2H,3,8-9H2,(H,13,14)
InChIKeyVUCNWSCQGWJZEP-UHFFFAOYSA-N
XLogP-2.39
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-2.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid?
The IUPAC name of 2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid (CID 118310026) is 2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid.
What is the SMILES notation for 2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid?
The canonical SMILES for 2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid is NC(N)(CN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid?
The InChIKey is VUCNWSCQGWJZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c8-7(9,6(13)14)3-10-4(11)1-2-5(10)12/h1-2H,3,8-9H2,(H,13,14).
What are the key properties of 2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid?
2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 199.17 g/mol, XLogP of -2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-3-(2,5-dioxopyrrol-1-yl)propanoic acid is sourced from PubChem (CID 118310026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).