(E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid

C9H15NO4 — CID 141448943

IUPAC(E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid
SMILESCOC(=O)CCN(C)C/C=C/C(=O)O
InChIInChI=1S/C9H15NO4/c1-10(6-3-4-8(11)12)7-5-9(13)14-2/h3-4H,5-7H2,1-2H3,(H,11,12)/b4-3+
InChIKeyJDSJSNXSUDDMID-ONEGZZNKSA-N
MW201.22 g/mol
LogP0.12
Rot. Bonds6

About (E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid

(E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid (PubChem CID 141448943) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid
PubChem CID141448943
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid
SMILESCOC(=O)CCN(C)C/C=C/C(=O)O
InChIInChI=1S/C9H15NO4/c1-10(6-3-4-8(11)12)7-5-9(13)14-2/h3-4H,5-7H2,1-2H3,(H,11,12)/b4-3+
InChIKeyJDSJSNXSUDDMID-ONEGZZNKSA-N
XLogP0.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.12
H-Bond Donors ≤ 51
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-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid (CID 141448943) is (E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid is COC(=O)CCN(C)C/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid?
The InChIKey is JDSJSNXSUDDMID-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H15NO4/c1-10(6-3-4-8(11)12)7-5-9(13)14-2/h3-4H,5-7H2,1-2H3,(H,11,12)/b4-3+.
What are the key properties of (E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid?
(E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid has a molecular weight of 201.22 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-methoxy-3-oxopropyl)-methylamino]but-2-enoic acid is sourced from PubChem (CID 141448943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).