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

C10H19NO3 — CID 79386710

IUPAC4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid
SMILESCCN(CC=CC(=O)O)CC(C)(C)O
InChIInChI=1S/C10H19NO3/c1-4-11(8-10(2,3)14)7-5-6-9(12)13/h5-6,14H,4,7-8H2,1-3H3,(H,12,13)
InChIKeyYZVKHTJUPOVRLP-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.72
Rot. Bonds6

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

4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid (PubChem CID 79386710) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid
PubChem CID79386710
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid
SMILESCCN(CC=CC(=O)O)CC(C)(C)O
InChIInChI=1S/C10H19NO3/c1-4-11(8-10(2,3)14)7-5-6-9(12)13/h5-6,14H,4,7-8H2,1-3H3,(H,12,13)
InChIKeyYZVKHTJUPOVRLP-UHFFFAOYSA-N
XLogP0.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.72
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]but-2-enoic acid?
The IUPAC name of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid (CID 79386710) is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid is CCN(CC=CC(=O)O)CC(C)(C)O.
What is the InChIKey of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid?
The InChIKey is YZVKHTJUPOVRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-4-11(8-10(2,3)14)7-5-6-9(12)13/h5-6,14H,4,7-8H2,1-3H3,(H,12,13).
What are the key properties of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid?
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid has a molecular weight of 201.27 g/mol, XLogP of 0.72, 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]but-2-enoic acid is sourced from PubChem (CID 79386710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).