2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid

C13H26N2O3 — CID 166795969

IUPAC2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid
SMILESNC(COCCCC1CCCCNCC1)C(=O)O
InChIInChI=1S/C13H26N2O3/c14-12(13(16)17)10-18-9-3-5-11-4-1-2-7-15-8-6-11/h11-12,15H,1-10,14H2,(H,16,17)
InChIKeyVGMOVOCVGCWZLH-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.97
Rot. Bonds7

About 2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid

2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid (PubChem CID 166795969) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid
PubChem CID166795969
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid
SMILESNC(COCCCC1CCCCNCC1)C(=O)O
InChIInChI=1S/C13H26N2O3/c14-12(13(16)17)10-18-9-3-5-11-4-1-2-7-15-8-6-11/h11-12,15H,1-10,14H2,(H,16,17)
InChIKeyVGMOVOCVGCWZLH-UHFFFAOYSA-N
XLogP0.97
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid?
The IUPAC name of 2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid (CID 166795969) is 2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid?
The canonical SMILES for 2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid is NC(COCCCC1CCCCNCC1)C(=O)O.
What is the InChIKey of 2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid?
The InChIKey is VGMOVOCVGCWZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c14-12(13(16)17)10-18-9-3-5-11-4-1-2-7-15-8-6-11/h11-12,15H,1-10,14H2,(H,16,17).
What are the key properties of 2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid?
2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid has a molecular weight of 258.36 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(azocan-4-yl)propoxy]propanoic acid is sourced from PubChem (CID 166795969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).