[2-(butylamino)-2-oxoethyl]phosphonic acid

C6H14NO4P — CID 22748657

IUPAC[2-(butylamino)-2-oxoethyl]phosphonic acid
SMILESCCCCNC(=O)CP(=O)(O)O
InChIInChI=1S/C6H14NO4P/c1-2-3-4-7-6(8)5-12(9,10)11/h2-5H2,1H3,(H,7,8)(H2,9,10,11)
InChIKeyXSHUKGCVDBQESI-UHFFFAOYSA-N
MW195.15 g/mol
LogP0.08
Rot. Bonds5

About [2-(butylamino)-2-oxoethyl]phosphonic acid

[2-(butylamino)-2-oxoethyl]phosphonic acid (PubChem CID 22748657) has the molecular formula C6H14NO4P and a molecular weight of 195.15 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl]phosphonic acid
PubChem CID22748657
Molecular FormulaC6H14NO4P
Molecular Weight195.15 g/mol
Exact Mass195.07
IUPAC Name[2-(butylamino)-2-oxoethyl]phosphonic acid
SMILESCCCCNC(=O)CP(=O)(O)O
InChIInChI=1S/C6H14NO4P/c1-2-3-4-7-6(8)5-12(9,10)11/h2-5H2,1H3,(H,7,8)(H2,9,10,11)
InChIKeyXSHUKGCVDBQESI-UHFFFAOYSA-N
XLogP0.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-(butylamino)-2-oxoethyl]phosphonic acid (CID 22748657) is [2-(butylamino)-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-(butylamino)-2-oxoethyl]phosphonic acid is CCCCNC(=O)CP(=O)(O)O.
What is the InChIKey of [2-(butylamino)-2-oxoethyl]phosphonic acid?
The InChIKey is XSHUKGCVDBQESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO4P/c1-2-3-4-7-6(8)5-12(9,10)11/h2-5H2,1H3,(H,7,8)(H2,9,10,11).
What are the key properties of [2-(butylamino)-2-oxoethyl]phosphonic acid?
[2-(butylamino)-2-oxoethyl]phosphonic acid has a molecular weight of 195.15 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 22748657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).