[1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid

C6H14NO5P — CID 18504438

IUPAC[1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid
SMILESCCC(C)(C(=O)NCO)P(=O)(O)O
InChIInChI=1S/C6H14NO5P/c1-3-6(2,13(10,11)12)5(9)7-4-8/h8H,3-4H2,1-2H3,(H,7,9)(H2,10,11,12)
InChIKeyIILVHBVQSXAXGT-UHFFFAOYSA-N
MW211.15 g/mol
LogP-0.60
Rot. Bonds4

About [1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid

[1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid (PubChem CID 18504438) has the molecular formula C6H14NO5P and a molecular weight of 211.15 g/mol. Its IUPAC name is [1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid
PubChem CID18504438
Molecular FormulaC6H14NO5P
Molecular Weight211.15 g/mol
Exact Mass211.06
IUPAC Name[1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid
SMILESCCC(C)(C(=O)NCO)P(=O)(O)O
InChIInChI=1S/C6H14NO5P/c1-3-6(2,13(10,11)12)5(9)7-4-8/h8H,3-4H2,1-2H3,(H,7,9)(H2,10,11,12)
InChIKeyIILVHBVQSXAXGT-UHFFFAOYSA-N
XLogP-0.60
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.15
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid?
The IUPAC name of [1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid (CID 18504438) is [1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid.
What is the SMILES notation for [1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid?
The canonical SMILES for [1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid is CCC(C)(C(=O)NCO)P(=O)(O)O.
What is the InChIKey of [1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid?
The InChIKey is IILVHBVQSXAXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO5P/c1-3-6(2,13(10,11)12)5(9)7-4-8/h8H,3-4H2,1-2H3,(H,7,9)(H2,10,11,12).
What are the key properties of [1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid?
[1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid has a molecular weight of 211.15 g/mol, XLogP of -0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethylamino)-2-methyl-1-oxobutan-2-yl]phosphonic acid is sourced from PubChem (CID 18504438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).