2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid

C11H21NO3 — CID 77101213

IUPAC2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid
SMILESCCC(=CCN(CCO)C(C)C)C(=O)O
InChIInChI=1S/C11H21NO3/c1-4-10(11(14)15)5-6-12(7-8-13)9(2)3/h5,9,13H,4,6-8H2,1-3H3,(H,14,15)
InChIKeyBVYPDECXUALJLJ-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.11
Rot. Bonds7

About 2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid

2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid (PubChem CID 77101213) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid
PubChem CID77101213
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid
SMILESCCC(=CCN(CCO)C(C)C)C(=O)O
InChIInChI=1S/C11H21NO3/c1-4-10(11(14)15)5-6-12(7-8-13)9(2)3/h5,9,13H,4,6-8H2,1-3H3,(H,14,15)
InChIKeyBVYPDECXUALJLJ-UHFFFAOYSA-N
XLogP1.11
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid (CID 77101213) is 2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid is CCC(=CCN(CCO)C(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid?
The InChIKey is BVYPDECXUALJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-4-10(11(14)15)5-6-12(7-8-13)9(2)3/h5,9,13H,4,6-8H2,1-3H3,(H,14,15).
What are the key properties of 2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid?
2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid is sourced from PubChem (CID 77101213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).