carboxymethyl(phosphonomethyl)azanium

C3H9NO5P+ — CID 5288464

IUPACcarboxymethyl(phosphonomethyl)azanium
SMILESO=C(O)C[NH2+]CP(=O)(O)O
InChIInChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p+1
InChIKeyXDDAORKBJWWYJS-UHFFFAOYSA-O
MW170.08 g/mol
LogP-2.23
Rot. Bonds4

About carboxymethyl(phosphonomethyl)azanium

carboxymethyl(phosphonomethyl)azanium (PubChem CID 5288464) has the molecular formula C3H9NO5P+ and a molecular weight of 170.08 g/mol. Its IUPAC name is carboxymethyl(phosphonomethyl)azanium.

Molecular Properties

Compound Namecarboxymethyl(phosphonomethyl)azanium
PubChem CID5288464
Molecular FormulaC3H9NO5P+
Molecular Weight170.08 g/mol
Exact Mass170.02
IUPAC Namecarboxymethyl(phosphonomethyl)azanium
SMILESO=C(O)C[NH2+]CP(=O)(O)O
InChIInChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p+1
InChIKeyXDDAORKBJWWYJS-UHFFFAOYSA-O
XLogP-2.23
TPSA111.44 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.08
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl(phosphonomethyl)azanium?
The IUPAC name of carboxymethyl(phosphonomethyl)azanium (CID 5288464) is carboxymethyl(phosphonomethyl)azanium.
What is the SMILES notation for carboxymethyl(phosphonomethyl)azanium?
The canonical SMILES for carboxymethyl(phosphonomethyl)azanium is O=C(O)C[NH2+]CP(=O)(O)O.
What is the InChIKey of carboxymethyl(phosphonomethyl)azanium?
The InChIKey is XDDAORKBJWWYJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p+1.
What are the key properties of carboxymethyl(phosphonomethyl)azanium?
carboxymethyl(phosphonomethyl)azanium has a molecular weight of 170.08 g/mol, XLogP of -2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl(phosphonomethyl)azanium is sourced from PubChem (CID 5288464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).