(2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate

C6H18NO4P — CID 53393196

IUPAC(2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate
SMILESCC(C)CC(C)(N)P(=O)(O)O.O
InChIInChI=1S/C6H16NO3P.H2O/c1-5(2)4-6(3,7)11(8,9)10;/h5H,4,7H2,1-3H3,(H2,8,9,10);1H2
InChIKeyKWJBICIXCAFUTO-UHFFFAOYSA-N
MW199.19 g/mol
LogP0.06
Rot. Bonds3

About (2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate

(2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate (PubChem CID 53393196) has the molecular formula C6H18NO4P and a molecular weight of 199.19 g/mol. Its IUPAC name is (2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate.

Molecular Properties

Compound Name(2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate
PubChem CID53393196
Molecular FormulaC6H18NO4P
Molecular Weight199.19 g/mol
Exact Mass199.10
IUPAC Name(2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate
SMILESCC(C)CC(C)(N)P(=O)(O)O.O
InChIInChI=1S/C6H16NO3P.H2O/c1-5(2)4-6(3,7)11(8,9)10;/h5H,4,7H2,1-3H3,(H2,8,9,10);1H2
InChIKeyKWJBICIXCAFUTO-UHFFFAOYSA-N
XLogP0.06
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate?
The IUPAC name of (2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate (CID 53393196) is (2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate.
What is the SMILES notation for (2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate?
The canonical SMILES for (2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate is CC(C)CC(C)(N)P(=O)(O)O.O.
What is the InChIKey of (2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate?
The InChIKey is KWJBICIXCAFUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16NO3P.H2O/c1-5(2)4-6(3,7)11(8,9)10;/h5H,4,7H2,1-3H3,(H2,8,9,10);1H2.
What are the key properties of (2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate?
(2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate has a molecular weight of 199.19 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate is sourced from PubChem (CID 53393196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).