3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid

C9H10N2O5 — CID 121412820

IUPAC3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C9H10N2O5/c12-6(10-4-3-9(15)16)5-11-7(13)1-2-8(11)14/h1-2H,3-5H2,(H,10,12)(H,15,16)
InChIKeyPXNSIRHNTLHRQS-UHFFFAOYSA-N
MW226.19 g/mol
LogP-1.50
Rot. Bonds5

About 3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid

3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid (PubChem CID 121412820) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid
PubChem CID121412820
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C9H10N2O5/c12-6(10-4-3-9(15)16)5-11-7(13)1-2-8(11)14/h1-2H,3-5H2,(H,10,12)(H,15,16)
InChIKeyPXNSIRHNTLHRQS-UHFFFAOYSA-N
XLogP-1.50
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-1.50
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 3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid (CID 121412820) is 3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid is O=C(O)CCNC(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of 3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid?
The InChIKey is PXNSIRHNTLHRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c12-6(10-4-3-9(15)16)5-11-7(13)1-2-8(11)14/h1-2H,3-5H2,(H,10,12)(H,15,16).
What are the key properties of 3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid?
3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 226.19 g/mol, XLogP of -1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 121412820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).