3-[[2-amino-1,3-bis(3-nitroso-3-oxopropoxy)propan-2-yl]amino]propanoic acid

C12H20N4O8 — CID 89348002

About 3-[[2-amino-1,3-bis(3-nitroso-3-oxopropoxy)propan-2-yl]amino]propanoic acid

3-[[2-amino-1,3-bis(3-nitroso-3-oxopropoxy)propan-2-yl]amino]propanoic acid (PubChem CID 89348002) has the molecular formula C12H20N4O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-[[2-amino-1,3-bis(3-nitroso-3-oxopropoxy)propan-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-1,3-bis(3-nitroso-3-oxopropoxy)propan-2-yl]amino]propanoic acid
• PubChem CID: 89348002
• Molecular Formula: C12H20N4O8
• Molecular Weight: 348.31 g/mol
• Exact Mass: 348.13
• IUPAC Name: 3-[[2-amino-1,3-bis(3-nitroso-3-oxopropoxy)propan-2-yl]amino]propanoic acid
• SMILES: NC(COCCC(=O)N=O)(COCCC(=O)N=O)NCCC(=O)O
• InChI: InChI=1S/C12H20N4O8/c13-12(14-4-1-11(19)20,7-23-5-2-9(17)15-21)8-24-6-3-10(18)16-22/h14H,1-8,13H2,(H,19,20)
• InChIKey: GSEGUIBEYPAVSN-UHFFFAOYSA-N
• XLogP: -0.89
• TPSA: 186.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.31
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1,3-bis(3-nitroso-3-oxopropoxy)propan-2-yl]amino]propanoic acid?

The IUPAC name of 3-[[2-amino-1,3-bis(3-nitroso-3-oxopropoxy)propan-2-yl]amino]propanoic acid (CID 89348002) is 3-[[2-amino-1,3-bis(3-nitroso-3-oxopropoxy)propan-2-yl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-amino-1,3-bis(3-nitroso-3-oxopropoxy)propan-2-yl]amino]propanoic acid?

The canonical SMILES for 3-[[2-amino-1,3-bis(3-nitroso-3-oxopropoxy)propan-2-yl]amino]propanoic acid is NC(COCCC(=O)N=O)(COCCC(=O)N=O)NCCC(=O)O.

What is the InChIKey of 3-[[2-amino-1,3-bis(3-nitroso-3-oxopropoxy)propan-2-yl]amino]propanoic acid?

The InChIKey is GSEGUIBEYPAVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O8/c13-12(14-4-1-11(19)20,7-23-5-2-9(17)15-21)8-24-6-3-10(18)16-22/h14H,1-8,13H2,(H,19,20).

What are the key properties of 3-[[2-amino-1,3-bis(3-nitroso-3-oxopropoxy)propan-2-yl]amino]propanoic acid?

3-[[2-amino-1,3-bis(3-nitroso-3-oxopropoxy)propan-2-yl]amino]propanoic acid has a molecular weight of 348.31 g/mol, XLogP of -0.89, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-1,3-bis(3-nitroso-3-oxopropoxy)propan-2-yl]amino]propanoic acid is sourced from PubChem (CID 89348002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).