3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid

C8H15NO4 — CID 88518769

IUPAC3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid
SMILESC=CC(O)N(CCC(=O)O)C(C)O
InChIInChI=1S/C8H15NO4/c1-3-7(11)9(6(2)10)5-4-8(12)13/h3,6-7,10-11H,1,4-5H2,2H3,(H,12,13)
InChIKeyOJHKYFBHZIAZAC-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.39
Rot. Bonds6

About 3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid

3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid (PubChem CID 88518769) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid
PubChem CID88518769
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid
SMILESC=CC(O)N(CCC(=O)O)C(C)O
InChIInChI=1S/C8H15NO4/c1-3-7(11)9(6(2)10)5-4-8(12)13/h3,6-7,10-11H,1,4-5H2,2H3,(H,12,13)
InChIKeyOJHKYFBHZIAZAC-UHFFFAOYSA-N
XLogP-0.39
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid?
The IUPAC name of 3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid (CID 88518769) is 3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid.
What is the SMILES notation for 3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid?
The canonical SMILES for 3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid is C=CC(O)N(CCC(=O)O)C(C)O.
What is the InChIKey of 3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid?
The InChIKey is OJHKYFBHZIAZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-3-7(11)9(6(2)10)5-4-8(12)13/h3,6-7,10-11H,1,4-5H2,2H3,(H,12,13).
What are the key properties of 3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid?
3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid has a molecular weight of 189.21 g/mol, XLogP of -0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxyethyl(1-hydroxyprop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 88518769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).