(E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid

C12H20N2O5S — CID 60940484

IUPAC(E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid
SMILESCCCS(=O)(=O)N1CCC(NC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H20N2O5S/c1-2-9-20(18,19)14-7-5-10(6-8-14)13-11(15)3-4-12(16)17/h3-4,10H,2,5-9H2,1H3,(H,13,15)(H,16,17)/b4-3+
InChIKeyGEKZRZKLSUWYRC-ONEGZZNKSA-N
MW304.37 g/mol
LogP-0.05
Rot. Bonds6

About (E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid

(E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid (PubChem CID 60940484) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is (E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid
PubChem CID60940484
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name(E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid
SMILESCCCS(=O)(=O)N1CCC(NC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H20N2O5S/c1-2-9-20(18,19)14-7-5-10(6-8-14)13-11(15)3-4-12(16)17/h3-4,10H,2,5-9H2,1H3,(H,13,15)(H,16,17)/b4-3+
InChIKeyGEKZRZKLSUWYRC-ONEGZZNKSA-N
XLogP-0.05
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid (CID 60940484) is (E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid is CCCS(=O)(=O)N1CCC(NC(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid?
The InChIKey is GEKZRZKLSUWYRC-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-2-9-20(18,19)14-7-5-10(6-8-14)13-11(15)3-4-12(16)17/h3-4,10H,2,5-9H2,1H3,(H,13,15)(H,16,17)/b4-3+.
What are the key properties of (E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid?
(E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid has a molecular weight of 304.37 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid is sourced from PubChem (CID 60940484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).