4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid

C7H13NO3 — CID 76940906

IUPAC4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid
SMILESCN(CC=CC(=O)O)CCO
InChIInChI=1S/C7H13NO3/c1-8(5-6-9)4-2-3-7(10)11/h2-3,9H,4-6H2,1H3,(H,10,11)
InChIKeyNQVJSWIURZJEKN-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.45
Rot. Bonds5

About 4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid

4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid (PubChem CID 76940906) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid
PubChem CID76940906
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid
SMILESCN(CC=CC(=O)O)CCO
InChIInChI=1S/C7H13NO3/c1-8(5-6-9)4-2-3-7(10)11/h2-3,9H,4-6H2,1H3,(H,10,11)
InChIKeyNQVJSWIURZJEKN-UHFFFAOYSA-N
XLogP-0.45
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.45
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-[2-hydroxyethyl(methyl)amino]but-2-enoic acid?
The IUPAC name of 4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid (CID 76940906) is 4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid is CN(CC=CC(=O)O)CCO.
What is the InChIKey of 4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid?
The InChIKey is NQVJSWIURZJEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-8(5-6-9)4-2-3-7(10)11/h2-3,9H,4-6H2,1H3,(H,10,11).
What are the key properties of 4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid?
4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid has a molecular weight of 159.19 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid is sourced from PubChem (CID 76940906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).