4-[3-hydroxypropyl(methyl)amino]but-2-enoic acid

C8H15NO3 — CID 141020199

IUPAC4-[3-hydroxypropyl(methyl)amino]but-2-enoic acid
SMILESCN(CC=CC(=O)O)CCCO
InChIInChI=1S/C8H15NO3/c1-9(6-3-7-10)5-2-4-8(11)12/h2,4,10H,3,5-7H2,1H3,(H,11,12)
InChIKeyIQBMLJMZKCGBQD-UHFFFAOYSA-N
MW173.21 g/mol
LogP-0.06
Rot. Bonds6

About 4-[3-hydroxypropyl(methyl)amino]but-2-enoic acid

4-[3-hydroxypropyl(methyl)amino]but-2-enoic acid (PubChem CID 141020199) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-[3-hydroxypropyl(methyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[3-hydroxypropyl(methyl)amino]but-2-enoic acid
PubChem CID141020199
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name4-[3-hydroxypropyl(methyl)amino]but-2-enoic acid
SMILESCN(CC=CC(=O)O)CCCO
InChIInChI=1S/C8H15NO3/c1-9(6-3-7-10)5-2-4-8(11)12/h2,4,10H,3,5-7H2,1H3,(H,11,12)
InChIKeyIQBMLJMZKCGBQD-UHFFFAOYSA-N
XLogP-0.06
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.06
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-[3-hydroxypropyl(methyl)amino]but-2-enoic acid?
The IUPAC name of 4-[3-hydroxypropyl(methyl)amino]but-2-enoic acid (CID 141020199) is 4-[3-hydroxypropyl(methyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[3-hydroxypropyl(methyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[3-hydroxypropyl(methyl)amino]but-2-enoic acid is CN(CC=CC(=O)O)CCCO.
What is the InChIKey of 4-[3-hydroxypropyl(methyl)amino]but-2-enoic acid?
The InChIKey is IQBMLJMZKCGBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-9(6-3-7-10)5-2-4-8(11)12/h2,4,10H,3,5-7H2,1H3,(H,11,12).
What are the key properties of 4-[3-hydroxypropyl(methyl)amino]but-2-enoic acid?
4-[3-hydroxypropyl(methyl)amino]but-2-enoic acid has a molecular weight of 173.21 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxypropyl(methyl)amino]but-2-enoic acid is sourced from PubChem (CID 141020199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).