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

C11H21NO3 — CID 88624514

IUPAC3-[1-hydroxyprop-2-enyl(pentyl)amino]propanoic acid
SMILESC=CC(O)N(CCCCC)CCC(=O)O
InChIInChI=1S/C11H21NO3/c1-3-5-6-8-12(10(13)4-2)9-7-11(14)15/h4,10,13H,2-3,5-9H2,1H3,(H,14,15)
InChIKeyLJBNTCFSFVFGIP-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.46
Rot. Bonds9

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

3-[1-hydroxyprop-2-enyl(pentyl)amino]propanoic acid (PubChem CID 88624514) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 3-[1-hydroxyprop-2-enyl(pentyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1-hydroxyprop-2-enyl(pentyl)amino]propanoic acid
PubChem CID88624514
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name3-[1-hydroxyprop-2-enyl(pentyl)amino]propanoic acid
SMILESC=CC(O)N(CCCCC)CCC(=O)O
InChIInChI=1S/C11H21NO3/c1-3-5-6-8-12(10(13)4-2)9-7-11(14)15/h4,10,13H,2-3,5-9H2,1H3,(H,14,15)
InChIKeyLJBNTCFSFVFGIP-UHFFFAOYSA-N
XLogP1.46
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hydroxyprop-2-enyl(pentyl)amino]propanoic acid?
The IUPAC name of 3-[1-hydroxyprop-2-enyl(pentyl)amino]propanoic acid (CID 88624514) is 3-[1-hydroxyprop-2-enyl(pentyl)amino]propanoic acid.
What is the SMILES notation for 3-[1-hydroxyprop-2-enyl(pentyl)amino]propanoic acid?
The canonical SMILES for 3-[1-hydroxyprop-2-enyl(pentyl)amino]propanoic acid is C=CC(O)N(CCCCC)CCC(=O)O.
What is the InChIKey of 3-[1-hydroxyprop-2-enyl(pentyl)amino]propanoic acid?
The InChIKey is LJBNTCFSFVFGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-5-6-8-12(10(13)4-2)9-7-11(14)15/h4,10,13H,2-3,5-9H2,1H3,(H,14,15).
What are the key properties of 3-[1-hydroxyprop-2-enyl(pentyl)amino]propanoic acid?
3-[1-hydroxyprop-2-enyl(pentyl)amino]propanoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxyprop-2-enyl(pentyl)amino]propanoic acid is sourced from PubChem (CID 88624514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).