(E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid

C11H16N2O4 — CID 54866812

IUPAC(E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid
SMILESCC(CN1CCCC1=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H16N2O4/c1-8(7-13-6-2-3-10(13)15)12-9(14)4-5-11(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,12,14)(H,16,17)/b5-4+
InChIKeyXLYLBMCIZGTNKE-SNAWJCMRSA-N
MW240.26 g/mol
LogP-0.25
Rot. Bonds5

About (E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid

(E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid (PubChem CID 54866812) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid
PubChem CID54866812
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid
SMILESCC(CN1CCCC1=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H16N2O4/c1-8(7-13-6-2-3-10(13)15)12-9(14)4-5-11(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,12,14)(H,16,17)/b5-4+
InChIKeyXLYLBMCIZGTNKE-SNAWJCMRSA-N
XLogP-0.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid (CID 54866812) is (E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid is CC(CN1CCCC1=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid?
The InChIKey is XLYLBMCIZGTNKE-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8(7-13-6-2-3-10(13)15)12-9(14)4-5-11(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,12,14)(H,16,17)/b5-4+.
What are the key properties of (E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid?
(E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid is sourced from PubChem (CID 54866812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).