3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid

C7H8NO5P — CID 130222696

IUPAC3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid
SMILESO=PC(=O)/C=C/C(=O)NCCC(=O)O
InChIInChI=1S/C7H8NO5P/c9-5(1-2-7(12)14-13)8-4-3-6(10)11/h1-2H,3-4H2,(H,8,9)(H,10,11)/b2-1+
InChIKeyDCEPAVRHLQFXBN-OWOJBTEDSA-N
MW217.12 g/mol
LogP-0.05
Rot. Bonds6

About 3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid

3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid (PubChem CID 130222696) has the molecular formula C7H8NO5P and a molecular weight of 217.12 g/mol. Its IUPAC name is 3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid
PubChem CID130222696
Molecular FormulaC7H8NO5P
Molecular Weight217.12 g/mol
Exact Mass217.01
IUPAC Name3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid
SMILESO=PC(=O)/C=C/C(=O)NCCC(=O)O
InChIInChI=1S/C7H8NO5P/c9-5(1-2-7(12)14-13)8-4-3-6(10)11/h1-2H,3-4H2,(H,8,9)(H,10,11)/b2-1+
InChIKeyDCEPAVRHLQFXBN-OWOJBTEDSA-N
XLogP-0.05
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.12
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid (CID 130222696) is 3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid is O=PC(=O)/C=C/C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid?
The InChIKey is DCEPAVRHLQFXBN-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H8NO5P/c9-5(1-2-7(12)14-13)8-4-3-6(10)11/h1-2H,3-4H2,(H,8,9)(H,10,11)/b2-1+.
What are the key properties of 3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid?
3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid has a molecular weight of 217.12 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-oxo-4-phosphorosobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 130222696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).