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

C9H12N2O4 — CID 90457244

IUPAC3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid
SMILESO=C(O)CCNCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H12N2O4/c12-7-1-2-8(13)11(7)6-5-10-4-3-9(14)15/h1-2,10H,3-6H2,(H,14,15)
InChIKeyFNCAHYWDWSEHDU-UHFFFAOYSA-N
MW212.20 g/mol
LogP-1.02
Rot. Bonds6

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

3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid (PubChem CID 90457244) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid
PubChem CID90457244
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid
SMILESO=C(O)CCNCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H12N2O4/c12-7-1-2-8(13)11(7)6-5-10-4-3-9(14)15/h1-2,10H,3-6H2,(H,14,15)
InChIKeyFNCAHYWDWSEHDU-UHFFFAOYSA-N
XLogP-1.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid
CID 159459878
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethylamino]propanoic acid
CID 43466330
3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid
CID 88924082
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]formamide
CID 118485994
2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid
CID 175693527
N-[2-[7-(2,5-dioxopyrrol-1-yl)heptylamino]ethyl]formamide
CID 177148966
2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid
CID 175412635
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid
CID 142750404
6-(2,5-dioxopyrrol-1-yl)hexylcarbamic acid
CID 90457556

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid?
The IUPAC name of 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid (CID 90457244) is 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid?
The canonical SMILES for 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid is O=C(O)CCNCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid?
The InChIKey is FNCAHYWDWSEHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c12-7-1-2-8(13)11(7)6-5-10-4-3-9(14)15/h1-2,10H,3-6H2,(H,14,15).
What are the key properties of 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid?
3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid has a molecular weight of 212.20 g/mol, XLogP of -1.02, 6 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)ethylamino]propanoic acid is sourced from PubChem (CID 90457244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).