4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid

C11H21NO3 — CID 79387337

IUPAC4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid
SMILESCCN(CC(C)=CC(=O)O)CC(C)(C)O
InChIInChI=1S/C11H21NO3/c1-5-12(8-11(3,4)15)7-9(2)6-10(13)14/h6,15H,5,7-8H2,1-4H3,(H,13,14)
InChIKeyZLKNHPBLFWTUKE-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.11
Rot. Bonds6

About 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid

4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid (PubChem CID 79387337) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid
PubChem CID79387337
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid
SMILESCCN(CC(C)=CC(=O)O)CC(C)(C)O
InChIInChI=1S/C11H21NO3/c1-5-12(8-11(3,4)15)7-9(2)6-10(13)14/h6,15H,5,7-8H2,1-4H3,(H,13,14)
InChIKeyZLKNHPBLFWTUKE-UHFFFAOYSA-N
XLogP1.11
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid (CID 79387337) is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid is CCN(CC(C)=CC(=O)O)CC(C)(C)O.
What is the InChIKey of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid?
The InChIKey is ZLKNHPBLFWTUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-5-12(8-11(3,4)15)7-9(2)6-10(13)14/h6,15H,5,7-8H2,1-4H3,(H,13,14).
What are the key properties of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid?
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 79387337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).