4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid

C10H11N3O6 — CID 176610872

IUPAC4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C10H11N3O6/c11-6(14)3-5(10(18)19)12-7(15)4-13-8(16)1-2-9(13)17/h1-2,5H,3-4H2,(H2,11,14)(H,12,15)(H,18,19)
InChIKeyRSAJSHZSVRTQGQ-UHFFFAOYSA-N
MW269.21 g/mol
LogP-2.64
Rot. Bonds6

About 4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 176610872) has the molecular formula C10H11N3O6 and a molecular weight of 269.21 g/mol. Its IUPAC name is 4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid
PubChem CID176610872
Molecular FormulaC10H11N3O6
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C10H11N3O6/c11-6(14)3-5(10(18)19)12-7(15)4-13-8(16)1-2-9(13)17/h1-2,5H,3-4H2,(H2,11,14)(H,12,15)(H,18,19)
InChIKeyRSAJSHZSVRTQGQ-UHFFFAOYSA-N
XLogP-2.64
TPSA146.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 5-2.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid (CID 176610872) is 4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)CN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is RSAJSHZSVRTQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O6/c11-6(14)3-5(10(18)19)12-7(15)4-13-8(16)1-2-9(13)17/h1-2,5H,3-4H2,(H2,11,14)(H,12,15)(H,18,19).
What are the key properties of 4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 269.21 g/mol, XLogP of -2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 176610872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).