(4-acetamido-1-phosphonobutyl)phosphonic acid

C6H15NO7P2 — CID 22737836

IUPAC(4-acetamido-1-phosphonobutyl)phosphonic acid
SMILESCC(=O)NCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H15NO7P2/c1-5(8)7-4-2-3-6(15(9,10)11)16(12,13)14/h6H,2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)
InChIKeyBPHANKOIGLQLND-UHFFFAOYSA-N
MW275.13 g/mol
LogP-0.42
Rot. Bonds6

About (4-acetamido-1-phosphonobutyl)phosphonic acid

(4-acetamido-1-phosphonobutyl)phosphonic acid (PubChem CID 22737836) has the molecular formula C6H15NO7P2 and a molecular weight of 275.13 g/mol. Its IUPAC name is (4-acetamido-1-phosphonobutyl)phosphonic acid.

Molecular Properties

Compound Name(4-acetamido-1-phosphonobutyl)phosphonic acid
PubChem CID22737836
Molecular FormulaC6H15NO7P2
Molecular Weight275.13 g/mol
Exact Mass275.03
IUPAC Name(4-acetamido-1-phosphonobutyl)phosphonic acid
SMILESCC(=O)NCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H15NO7P2/c1-5(8)7-4-2-3-6(15(9,10)11)16(12,13)14/h6H,2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)
InChIKeyBPHANKOIGLQLND-UHFFFAOYSA-N
XLogP-0.42
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
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 (4-acetamido-1-phosphonobutyl)phosphonic acid?
The IUPAC name of (4-acetamido-1-phosphonobutyl)phosphonic acid (CID 22737836) is (4-acetamido-1-phosphonobutyl)phosphonic acid.
What is the SMILES notation for (4-acetamido-1-phosphonobutyl)phosphonic acid?
The canonical SMILES for (4-acetamido-1-phosphonobutyl)phosphonic acid is CC(=O)NCCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (4-acetamido-1-phosphonobutyl)phosphonic acid?
The InChIKey is BPHANKOIGLQLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO7P2/c1-5(8)7-4-2-3-6(15(9,10)11)16(12,13)14/h6H,2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14).
What are the key properties of (4-acetamido-1-phosphonobutyl)phosphonic acid?
(4-acetamido-1-phosphonobutyl)phosphonic acid has a molecular weight of 275.13 g/mol, XLogP of -0.42, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-1-phosphonobutyl)phosphonic acid is sourced from PubChem (CID 22737836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).