4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid

C8H14NO8P — CID 87840114

IUPAC4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid
SMILESC=C(CCN)C(=O)O.O=C(O)C=COP(=O)(O)O
InChIInChI=1S/C5H9NO2.C3H5O6P/c1-4(2-3-6)5(7)8;4-3(5)1-2-9-10(6,7)8/h1-3,6H2,(H,7,8);1-2H,(H,4,5)(H2,6,7,8)
InChIKeyCCEQOMCLBTUUMG-UHFFFAOYSA-N
MW283.17 g/mol
LogP-0.33
Rot. Bonds6

About 4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid

4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid (PubChem CID 87840114) has the molecular formula C8H14NO8P and a molecular weight of 283.17 g/mol. Its IUPAC name is 4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid.

Molecular Properties

Compound Name4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid
PubChem CID87840114
Molecular FormulaC8H14NO8P
Molecular Weight283.17 g/mol
Exact Mass283.05
IUPAC Name4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid
SMILESC=C(CCN)C(=O)O.O=C(O)C=COP(=O)(O)O
InChIInChI=1S/C5H9NO2.C3H5O6P/c1-4(2-3-6)5(7)8;4-3(5)1-2-9-10(6,7)8/h1-3,6H2,(H,7,8);1-2H,(H,4,5)(H2,6,7,8)
InChIKeyCCEQOMCLBTUUMG-UHFFFAOYSA-N
XLogP-0.33
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid?
The IUPAC name of 4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid (CID 87840114) is 4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid.
What is the SMILES notation for 4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid?
The canonical SMILES for 4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid is C=C(CCN)C(=O)O.O=C(O)C=COP(=O)(O)O.
What is the InChIKey of 4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid?
The InChIKey is CCEQOMCLBTUUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2.C3H5O6P/c1-4(2-3-6)5(7)8;4-3(5)1-2-9-10(6,7)8/h1-3,6H2,(H,7,8);1-2H,(H,4,5)(H2,6,7,8).
What are the key properties of 4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid?
4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid has a molecular weight of 283.17 g/mol, XLogP of -0.33, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methylidenebutanoic acid;3-phosphonooxyprop-2-enoic acid is sourced from PubChem (CID 87840114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).