2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid

C10H17NO4 — CID 110495236

IUPAC2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid
SMILESCC(C)=CC(=O)NCCOC(C)C(=O)O
InChIInChI=1S/C10H17NO4/c1-7(2)6-9(12)11-4-5-15-8(3)10(13)14/h6,8H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyCFVMGHQEOPHHJL-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.56
Rot. Bonds6

About 2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid

2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid (PubChem CID 110495236) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid
PubChem CID110495236
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid
SMILESCC(C)=CC(=O)NCCOC(C)C(=O)O
InChIInChI=1S/C10H17NO4/c1-7(2)6-9(12)11-4-5-15-8(3)10(13)14/h6,8H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyCFVMGHQEOPHHJL-UHFFFAOYSA-N
XLogP0.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.56
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 2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid?
The IUPAC name of 2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid (CID 110495236) is 2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid.
What is the SMILES notation for 2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid?
The canonical SMILES for 2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid is CC(C)=CC(=O)NCCOC(C)C(=O)O.
What is the InChIKey of 2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid?
The InChIKey is CFVMGHQEOPHHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(2)6-9(12)11-4-5-15-8(3)10(13)14/h6,8H,4-5H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid?
2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid is sourced from PubChem (CID 110495236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).