2-(diphosphonomethylamino)acetic acid

C3H9NO8P2 — CID 3016956

IUPAC2-(diphosphonomethylamino)acetic acid
SMILESO=C(O)CNC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H9NO8P2/c5-2(6)1-4-3(13(7,8)9)14(10,11)12/h3-4H,1H2,(H,5,6)(H2,7,8,9)(H2,10,11,12)
InChIKeyPUOUFDPPEXJKCL-UHFFFAOYSA-N
MW249.05 g/mol
LogP-1.70
Rot. Bonds5

About 2-(diphosphonomethylamino)acetic acid

2-(diphosphonomethylamino)acetic acid (PubChem CID 3016956) has the molecular formula C3H9NO8P2 and a molecular weight of 249.05 g/mol. Its IUPAC name is 2-(diphosphonomethylamino)acetic acid.

Molecular Properties

Compound Name2-(diphosphonomethylamino)acetic acid
PubChem CID3016956
Molecular FormulaC3H9NO8P2
Molecular Weight249.05 g/mol
Exact Mass248.98
IUPAC Name2-(diphosphonomethylamino)acetic acid
SMILESO=C(O)CNC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H9NO8P2/c5-2(6)1-4-3(13(7,8)9)14(10,11)12/h3-4H,1H2,(H,5,6)(H2,7,8,9)(H2,10,11,12)
InChIKeyPUOUFDPPEXJKCL-UHFFFAOYSA-N
XLogP-1.70
TPSA164.39 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.05
LogP ≤ 5-1.70
H-Bond Donors ≤ 56
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 2-(diphosphonomethylamino)acetic acid?
The IUPAC name of 2-(diphosphonomethylamino)acetic acid (CID 3016956) is 2-(diphosphonomethylamino)acetic acid.
What is the SMILES notation for 2-(diphosphonomethylamino)acetic acid?
The canonical SMILES for 2-(diphosphonomethylamino)acetic acid is O=C(O)CNC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2-(diphosphonomethylamino)acetic acid?
The InChIKey is PUOUFDPPEXJKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO8P2/c5-2(6)1-4-3(13(7,8)9)14(10,11)12/h3-4H,1H2,(H,5,6)(H2,7,8,9)(H2,10,11,12).
What are the key properties of 2-(diphosphonomethylamino)acetic acid?
2-(diphosphonomethylamino)acetic acid has a molecular weight of 249.05 g/mol, XLogP of -1.70, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diphosphonomethylamino)acetic acid is sourced from PubChem (CID 3016956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).