2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid

C15H20N2O6 — CID 59287667

IUPAC2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid
SMILESO=C(CCCCCO[N+](=O)[O-])NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O6/c18-14(9-5-2-6-10-23-17(21)22)16-13(15(19)20)11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,18)(H,19,20)
InChIKeyXOQGMPUEIPELRL-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.57
Rot. Bonds11

About 2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid

2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid (PubChem CID 59287667) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid
PubChem CID59287667
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid
SMILESO=C(CCCCCO[N+](=O)[O-])NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O6/c18-14(9-5-2-6-10-23-17(21)22)16-13(15(19)20)11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,18)(H,19,20)
InChIKeyXOQGMPUEIPELRL-UHFFFAOYSA-N
XLogP1.57
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
CID 160842704
CID 160842704
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917
3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119165871
2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid
CID 59287798
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid (CID 59287667) is 2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid is O=C(CCCCCO[N+](=O)[O-])NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid?
The InChIKey is XOQGMPUEIPELRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c18-14(9-5-2-6-10-23-17(21)22)16-13(15(19)20)11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,18)(H,19,20).
What are the key properties of 2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid?
2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid has a molecular weight of 324.33 g/mol, XLogP of 1.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 59287667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).