2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid

C5H11N2O6P — CID 14622157

IUPAC2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid
SMILESNC(CC(=O)NCP(=O)(O)O)C(=O)O
InChIInChI=1S/C5H11N2O6P/c6-3(5(9)10)1-4(8)7-2-14(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyQPQFNKDRHIAANE-UHFFFAOYSA-N
MW226.12 g/mol
LogP-1.96
Rot. Bonds5

About 2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid

2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid (PubChem CID 14622157) has the molecular formula C5H11N2O6P and a molecular weight of 226.12 g/mol. Its IUPAC name is 2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid
PubChem CID14622157
Molecular FormulaC5H11N2O6P
Molecular Weight226.12 g/mol
Exact Mass226.04
IUPAC Name2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid
SMILESNC(CC(=O)NCP(=O)(O)O)C(=O)O
InChIInChI=1S/C5H11N2O6P/c6-3(5(9)10)1-4(8)7-2-14(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyQPQFNKDRHIAANE-UHFFFAOYSA-N
XLogP-1.96
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid?
The IUPAC name of 2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid (CID 14622157) is 2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid.
What is the SMILES notation for 2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid?
The canonical SMILES for 2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid is NC(CC(=O)NCP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid?
The InChIKey is QPQFNKDRHIAANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N2O6P/c6-3(5(9)10)1-4(8)7-2-14(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13).
What are the key properties of 2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid?
2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid has a molecular weight of 226.12 g/mol, XLogP of -1.96, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-4-(phosphonomethylamino)butanoic acid is sourced from PubChem (CID 14622157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).