(2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate

C13H15N3O6 — CID 167537197

IUPAC(2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate
SMILES[3H]CCNC[C@H](C(=O)ON1C(=O)CCC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C13H15N3O6/c1-2-14-7-8(15-9(17)3-4-10(15)18)13(21)22-16-11(19)5-6-12(16)20/h3-4,8,14H,2,5-7H2,1H3/t8-/m1/s1/i1T
InChIKeyASAJARITBDQFGI-HEDNYKPASA-N
MW311.29 g/mol
LogP-1.50
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate

(2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate (PubChem CID 167537197) has the molecular formula C13H15N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate
PubChem CID167537197
Molecular FormulaC13H15N3O6
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate
SMILES[3H]CCNC[C@H](C(=O)ON1C(=O)CCC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C13H15N3O6/c1-2-14-7-8(15-9(17)3-4-10(15)18)13(21)22-16-11(19)5-6-12(16)20/h3-4,8,14H,2,5-7H2,1H3/t8-/m1/s1/i1T
InChIKeyASAJARITBDQFGI-HEDNYKPASA-N
XLogP-1.50
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate (CID 167537197) is (2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate is [3H]CCNC[C@H](C(=O)ON1C(=O)CCC1=O)N1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate?
The InChIKey is ASAJARITBDQFGI-HEDNYKPASA-N. The full InChI is InChI=1S/C13H15N3O6/c1-2-14-7-8(15-9(17)3-4-10(15)18)13(21)22-16-11(19)5-6-12(16)20/h3-4,8,14H,2,5-7H2,1H3/t8-/m1/s1/i1T.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate?
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate has a molecular weight of 311.29 g/mol, XLogP of -1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate is sourced from PubChem (CID 167537197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).