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

C12H16N2O6 — CID 20740629

IUPAC3-[2-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H16N2O6/c15-9-1-2-10(16)14(9)8-7-13(5-3-11(17)18)6-4-12(19)20/h1-2H,3-8H2,(H,17,18)(H,19,20)
InChIKeyLVXYEQQFMTUMLX-UHFFFAOYSA-N
MW284.27 g/mol
LogP-0.84
Rot. Bonds9

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

3-[2-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid (PubChem CID 20740629) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid
PubChem CID20740629
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name3-[2-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H16N2O6/c15-9-1-2-10(16)14(9)8-7-13(5-3-11(17)18)6-4-12(19)20/h1-2H,3-8H2,(H,17,18)(H,19,20)
InChIKeyLVXYEQQFMTUMLX-UHFFFAOYSA-N
XLogP-0.84
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Maleimidopropionic acid
CID 573621
3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylpropanoic acid
CID 115427578
Maleimidodiaminopropionic acid
CID 118310026
3-(2,5-Dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 160982732
3-(2,5-Dioxopyrrol-1-yl)-2-fluoropropanoic acid
CID 167333146
3-[2-(2,5-Dioxopyrrol-1-yl)ethyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 177929836
3-[3-[(2,5-Dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid
CID 20977533
3-(2,5-Dioxopyrrol-1-yl)butanoic acid
CID 22568348
3-(2,5-Dioxopyrrol-1-yl)propanoic acid;hydrochloride
CID 24763400
2-(2,5-Dioxopyrrol-1-yl)ethyl-ethylcarbamic acid
CID 57112487
3-(2,5-Dioxopyrrol-1-yl)-2-methylpropanoic acid
CID 62674312
3-(2,5-Dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid
CID 67597575

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid (CID 20740629) is 3-[2-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid is O=C(O)CCN(CCC(=O)O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-[2-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid?
The InChIKey is LVXYEQQFMTUMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c15-9-1-2-10(16)14(9)8-7-13(5-3-11(17)18)6-4-12(19)20/h1-2H,3-8H2,(H,17,18)(H,19,20).
What are the key properties of 3-[2-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid?
3-[2-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid has a molecular weight of 284.27 g/mol, XLogP of -0.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]propanoic acid is sourced from PubChem (CID 20740629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).