2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene

C12H23NO4 — CID 143002745

IUPAC2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene
SMILESC=C.CCC(CN(CCOC)C(C)=O)C(=O)O
InChIInChI=1S/C10H19NO4.C2H4/c1-4-9(10(13)14)7-11(8(2)12)5-6-15-3;1-2/h9H,4-7H2,1-3H3,(H,13,14);1-2H2
InChIKeyCTXGWTCEEQRODS-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.39
Rot. Bonds7

About 2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene

2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene (PubChem CID 143002745) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene.

Molecular Properties

Compound Name2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene
PubChem CID143002745
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene
SMILESC=C.CCC(CN(CCOC)C(C)=O)C(=O)O
InChIInChI=1S/C10H19NO4.C2H4/c1-4-9(10(13)14)7-11(8(2)12)5-6-15-3;1-2/h9H,4-7H2,1-3H3,(H,13,14);1-2H2
InChIKeyCTXGWTCEEQRODS-UHFFFAOYSA-N
XLogP1.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene?
The IUPAC name of 2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene (CID 143002745) is 2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene.
What is the SMILES notation for 2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene?
The canonical SMILES for 2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene is C=C.CCC(CN(CCOC)C(C)=O)C(=O)O.
What is the InChIKey of 2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene?
The InChIKey is CTXGWTCEEQRODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4.C2H4/c1-4-9(10(13)14)7-11(8(2)12)5-6-15-3;1-2/h9H,4-7H2,1-3H3,(H,13,14);1-2H2.
What are the key properties of 2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene?
2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene has a molecular weight of 245.32 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[acetyl(2-methoxyethyl)amino]methyl]butanoic acid;ethene is sourced from PubChem (CID 143002745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).