4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid

C6H14N2O8P2 — CID 71462495

IUPAC4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid
SMILESO=C(NCCCCNC(=O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H14N2O8P2/c9-5(17(11,12)13)7-3-1-2-4-8-6(10)18(14,15)16/h1-4H2,(H,7,9)(H,8,10)(H2,11,12,13)(H2,14,15,16)
InChIKeyZBCBKVJXSTYFMV-UHFFFAOYSA-N
MW304.13 g/mol
LogP-0.46
Rot. Bonds7

About 4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid

4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid (PubChem CID 71462495) has the molecular formula C6H14N2O8P2 and a molecular weight of 304.13 g/mol. Its IUPAC name is 4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid.

Molecular Properties

Compound Name4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid
PubChem CID71462495
Molecular FormulaC6H14N2O8P2
Molecular Weight304.13 g/mol
Exact Mass304.02
IUPAC Name4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid
SMILESO=C(NCCCCNC(=O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H14N2O8P2/c9-5(17(11,12)13)7-3-1-2-4-8-6(10)18(14,15)16/h1-4H2,(H,7,9)(H,8,10)(H2,11,12,13)(H2,14,15,16)
InChIKeyZBCBKVJXSTYFMV-UHFFFAOYSA-N
XLogP-0.46
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.13
LogP ≤ 5-0.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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-(phosphonocarbonylamino)butylcarbamoylphosphonic acid?
The IUPAC name of 4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid (CID 71462495) is 4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid.
What is the SMILES notation for 4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid?
The canonical SMILES for 4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid is O=C(NCCCCNC(=O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid?
The InChIKey is ZBCBKVJXSTYFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O8P2/c9-5(17(11,12)13)7-3-1-2-4-8-6(10)18(14,15)16/h1-4H2,(H,7,9)(H,8,10)(H2,11,12,13)(H2,14,15,16).
What are the key properties of 4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid?
4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid has a molecular weight of 304.13 g/mol, XLogP of -0.46, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phosphonocarbonylamino)butylcarbamoylphosphonic acid is sourced from PubChem (CID 71462495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).