[5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid

C8H19NO6P2 — CID 159069062

IUPAC[5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid
SMILESCC(=O)NCCCC(C)(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C8H19NO6P2/c1-7(10)9-6-4-5-8(2,16(3,11)12)17(13,14)15/h4-6H2,1-3H3,(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyXERMVVSSVGWDQI-UHFFFAOYSA-N
MW287.19 g/mol
LogP0.70
Rot. Bonds6

About [5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid

[5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid (PubChem CID 159069062) has the molecular formula C8H19NO6P2 and a molecular weight of 287.19 g/mol. Its IUPAC name is [5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid
PubChem CID159069062
Molecular FormulaC8H19NO6P2
Molecular Weight287.19 g/mol
Exact Mass287.07
IUPAC Name[5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid
SMILESCC(=O)NCCCC(C)(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C8H19NO6P2/c1-7(10)9-6-4-5-8(2,16(3,11)12)17(13,14)15/h4-6H2,1-3H3,(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyXERMVVSSVGWDQI-UHFFFAOYSA-N
XLogP0.70
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 [5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid?
The IUPAC name of [5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid (CID 159069062) is [5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid.
What is the SMILES notation for [5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid?
The canonical SMILES for [5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid is CC(=O)NCCCC(C)(P(C)(=O)O)P(=O)(O)O.
What is the InChIKey of [5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid?
The InChIKey is XERMVVSSVGWDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6P2/c1-7(10)9-6-4-5-8(2,16(3,11)12)17(13,14)15/h4-6H2,1-3H3,(H,9,10)(H,11,12)(H2,13,14,15).
What are the key properties of [5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid?
[5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid has a molecular weight of 287.19 g/mol, XLogP of 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-2-[hydroxy(methyl)phosphoryl]pentan-2-yl]phosphonic acid is sourced from PubChem (CID 159069062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).