(3-acetamido-1-phosphonopropyl)phosphonic acid

C5H13NO7P2 — CID 22737782

IUPAC(3-acetamido-1-phosphonopropyl)phosphonic acid
SMILESCC(=O)NCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H13NO7P2/c1-4(7)6-3-2-5(14(8,9)10)15(11,12)13/h5H,2-3H2,1H3,(H,6,7)(H2,8,9,10)(H2,11,12,13)
InChIKeyYDXKDBSBCSDSNT-UHFFFAOYSA-N
MW261.11 g/mol
LogP-0.81
Rot. Bonds5

About (3-acetamido-1-phosphonopropyl)phosphonic acid

(3-acetamido-1-phosphonopropyl)phosphonic acid (PubChem CID 22737782) has the molecular formula C5H13NO7P2 and a molecular weight of 261.11 g/mol. Its IUPAC name is (3-acetamido-1-phosphonopropyl)phosphonic acid.

Molecular Properties

Compound Name(3-acetamido-1-phosphonopropyl)phosphonic acid
PubChem CID22737782
Molecular FormulaC5H13NO7P2
Molecular Weight261.11 g/mol
Exact Mass261.02
IUPAC Name(3-acetamido-1-phosphonopropyl)phosphonic acid
SMILESCC(=O)NCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H13NO7P2/c1-4(7)6-3-2-5(14(8,9)10)15(11,12)13/h5H,2-3H2,1H3,(H,6,7)(H2,8,9,10)(H2,11,12,13)
InChIKeyYDXKDBSBCSDSNT-UHFFFAOYSA-N
XLogP-0.81
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetamido-1-phosphonopropyl)phosphonic acid?
The IUPAC name of (3-acetamido-1-phosphonopropyl)phosphonic acid (CID 22737782) is (3-acetamido-1-phosphonopropyl)phosphonic acid.
What is the SMILES notation for (3-acetamido-1-phosphonopropyl)phosphonic acid?
The canonical SMILES for (3-acetamido-1-phosphonopropyl)phosphonic acid is CC(=O)NCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (3-acetamido-1-phosphonopropyl)phosphonic acid?
The InChIKey is YDXKDBSBCSDSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO7P2/c1-4(7)6-3-2-5(14(8,9)10)15(11,12)13/h5H,2-3H2,1H3,(H,6,7)(H2,8,9,10)(H2,11,12,13).
What are the key properties of (3-acetamido-1-phosphonopropyl)phosphonic acid?
(3-acetamido-1-phosphonopropyl)phosphonic acid has a molecular weight of 261.11 g/mol, XLogP of -0.81, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-1-phosphonopropyl)phosphonic acid is sourced from PubChem (CID 22737782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).