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

C9H10N2O6 — CID 137440126

IUPAC2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CN1C(=O)C=CC1=O)NC(CO)C(=O)O
InChIInChI=1S/C9H10N2O6/c12-4-5(9(16)17)10-6(13)3-11-7(14)1-2-8(11)15/h1-2,5,12H,3-4H2,(H,10,13)(H,16,17)
InChIKeySQMUYTKNDSMTOA-UHFFFAOYSA-N
MW242.19 g/mol
LogP-2.53
Rot. Bonds5

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

2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 137440126) has the molecular formula C9H10N2O6 and a molecular weight of 242.19 g/mol. Its IUPAC name is 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
PubChem CID137440126
Molecular FormulaC9H10N2O6
Molecular Weight242.19 g/mol
Exact Mass242.05
IUPAC Name2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CN1C(=O)C=CC1=O)NC(CO)C(=O)O
InChIInChI=1S/C9H10N2O6/c12-4-5(9(16)17)10-6(13)3-11-7(14)1-2-8(11)15/h1-2,5,12H,3-4H2,(H,10,13)(H,16,17)
InChIKeySQMUYTKNDSMTOA-UHFFFAOYSA-N
XLogP-2.53
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-2.53
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 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid (CID 137440126) is 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid is O=C(CN1C(=O)C=CC1=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is SQMUYTKNDSMTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6/c12-4-5(9(16)17)10-6(13)3-11-7(14)1-2-8(11)15/h1-2,5,12H,3-4H2,(H,10,13)(H,16,17).
What are the key properties of 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 242.19 g/mol, XLogP of -2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 137440126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).