[(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid

C6H14NO5P — CID 95731877

IUPAC[(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid
SMILESCCOC(=O)[C@H](N)CCP(=O)(O)O
InChIInChI=1S/C6H14NO5P/c1-2-12-6(8)5(7)3-4-13(9,10)11/h5H,2-4,7H2,1H3,(H2,9,10,11)/t5-/m1/s1
InChIKeyOYFPTJVOBATCBU-RXMQYKEDSA-N
MW211.15 g/mol
LogP-0.56
Rot. Bonds5

About [(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid

[(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid (PubChem CID 95731877) has the molecular formula C6H14NO5P and a molecular weight of 211.15 g/mol. Its IUPAC name is [(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid.

Molecular Properties

Compound Name[(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid
PubChem CID95731877
Molecular FormulaC6H14NO5P
Molecular Weight211.15 g/mol
Exact Mass211.06
IUPAC Name[(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid
SMILESCCOC(=O)[C@H](N)CCP(=O)(O)O
InChIInChI=1S/C6H14NO5P/c1-2-12-6(8)5(7)3-4-13(9,10)11/h5H,2-4,7H2,1H3,(H2,9,10,11)/t5-/m1/s1
InChIKeyOYFPTJVOBATCBU-RXMQYKEDSA-N
XLogP-0.56
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.15
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid?
The IUPAC name of [(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid (CID 95731877) is [(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid.
What is the SMILES notation for [(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid?
The canonical SMILES for [(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid is CCOC(=O)[C@H](N)CCP(=O)(O)O.
What is the InChIKey of [(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid?
The InChIKey is OYFPTJVOBATCBU-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H14NO5P/c1-2-12-6(8)5(7)3-4-13(9,10)11/h5H,2-4,7H2,1H3,(H2,9,10,11)/t5-/m1/s1.
What are the key properties of [(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid?
[(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid has a molecular weight of 211.15 g/mol, XLogP of -0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid is sourced from PubChem (CID 95731877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).