3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid

C8H15NO4 — CID 173079036

IUPAC3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid
SMILESO=C(O)CCN(CC=CO)CCO
InChIInChI=1S/C8H15NO4/c10-6-1-3-9(5-7-11)4-2-8(12)13/h1,6,10-11H,2-5,7H2,(H,12,13)
InChIKeyPRMGVTKRJNUSCY-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.17
Rot. Bonds7

About 3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid

3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid (PubChem CID 173079036) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid
PubChem CID173079036
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid
SMILESO=C(O)CCN(CC=CO)CCO
InChIInChI=1S/C8H15NO4/c10-6-1-3-9(5-7-11)4-2-8(12)13/h1,6,10-11H,2-5,7H2,(H,12,13)
InChIKeyPRMGVTKRJNUSCY-UHFFFAOYSA-N
XLogP-0.17
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid?
The IUPAC name of 3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid (CID 173079036) is 3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid?
The canonical SMILES for 3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid is O=C(O)CCN(CC=CO)CCO.
What is the InChIKey of 3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid?
The InChIKey is PRMGVTKRJNUSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c10-6-1-3-9(5-7-11)4-2-8(12)13/h1,6,10-11H,2-5,7H2,(H,12,13).
What are the key properties of 3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid?
3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid has a molecular weight of 189.21 g/mol, XLogP of -0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(3-hydroxyprop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 173079036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).