4-[bis(2-methoxyethyl)amino]but-2-enoic acid

C10H19NO4 — CID 57192327

IUPAC4-[bis(2-methoxyethyl)amino]but-2-enoic acid
SMILESCOCCN(CC=CC(=O)O)CCOC
InChIInChI=1S/C10H19NO4/c1-14-8-6-11(7-9-15-2)5-3-4-10(12)13/h3-4H,5-9H2,1-2H3,(H,12,13)
InChIKeyHQRRXLZZXWJYRX-UHFFFAOYSA-N
MW217.26 g/mol
LogP0.22
Rot. Bonds9

About 4-[bis(2-methoxyethyl)amino]but-2-enoic acid

4-[bis(2-methoxyethyl)amino]but-2-enoic acid (PubChem CID 57192327) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[bis(2-methoxyethyl)amino]but-2-enoic acid
PubChem CID57192327
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name4-[bis(2-methoxyethyl)amino]but-2-enoic acid
SMILESCOCCN(CC=CC(=O)O)CCOC
InChIInChI=1S/C10H19NO4/c1-14-8-6-11(7-9-15-2)5-3-4-10(12)13/h3-4H,5-9H2,1-2H3,(H,12,13)
InChIKeyHQRRXLZZXWJYRX-UHFFFAOYSA-N
XLogP0.22
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.22
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 4-[bis(2-methoxyethyl)amino]but-2-enoic acid?
The IUPAC name of 4-[bis(2-methoxyethyl)amino]but-2-enoic acid (CID 57192327) is 4-[bis(2-methoxyethyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[bis(2-methoxyethyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[bis(2-methoxyethyl)amino]but-2-enoic acid is COCCN(CC=CC(=O)O)CCOC.
What is the InChIKey of 4-[bis(2-methoxyethyl)amino]but-2-enoic acid?
The InChIKey is HQRRXLZZXWJYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-14-8-6-11(7-9-15-2)5-3-4-10(12)13/h3-4H,5-9H2,1-2H3,(H,12,13).
What are the key properties of 4-[bis(2-methoxyethyl)amino]but-2-enoic acid?
4-[bis(2-methoxyethyl)amino]but-2-enoic acid has a molecular weight of 217.26 g/mol, XLogP of 0.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methoxyethyl)amino]but-2-enoic acid is sourced from PubChem (CID 57192327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).