(Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid

C14H22N2O4 — CID 135228356

IUPAC(Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCCCCCN1CCCC1=O
InChIInChI=1S/C14H22N2O4/c17-12(7-8-14(19)20)15-9-3-1-2-4-10-16-11-5-6-13(16)18/h7-8H,1-6,9-11H2,(H,15,17)(H,19,20)/b8-7-
InChIKeyFFHSXVRSPLAYLK-FPLPWBNLSA-N
MW282.34 g/mol
LogP0.93
Rot. Bonds9

About (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid

(Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid (PubChem CID 135228356) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid
PubChem CID135228356
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCCCCCN1CCCC1=O
InChIInChI=1S/C14H22N2O4/c17-12(7-8-14(19)20)15-9-3-1-2-4-10-16-11-5-6-13(16)18/h7-8H,1-6,9-11H2,(H,15,17)(H,19,20)/b8-7-
InChIKeyFFHSXVRSPLAYLK-FPLPWBNLSA-N
XLogP0.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid (CID 135228356) is (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid is O=C(O)/C=C\C(=O)NCCCCCCN1CCCC1=O.
What is the InChIKey of (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid?
The InChIKey is FFHSXVRSPLAYLK-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H22N2O4/c17-12(7-8-14(19)20)15-9-3-1-2-4-10-16-11-5-6-13(16)18/h7-8H,1-6,9-11H2,(H,15,17)(H,19,20)/b8-7-.
What are the key properties of (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid?
(Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid is sourced from PubChem (CID 135228356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).