[3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium

C7H18N2O6P+ — CID 141198754

IUPAC[3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)(CC(=O)O)NP(=O)(O)O
InChIInChI=1S/C7H17N2O6P/c1-9(2,3)5-7(12,4-6(10)11)8-16(13,14)15/h12H,4-5H2,1-3H3,(H3-,8,10,11,13,14,15)/p+1
InChIKeyFZUUPFVNJITTNN-UHFFFAOYSA-O
MW257.20 g/mol
LogP-1.46
Rot. Bonds6

About [3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium

[3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium (PubChem CID 141198754) has the molecular formula C7H18N2O6P+ and a molecular weight of 257.20 g/mol. Its IUPAC name is [3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium
PubChem CID141198754
Molecular FormulaC7H18N2O6P+
Molecular Weight257.20 g/mol
Exact Mass257.09
IUPAC Name[3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)(CC(=O)O)NP(=O)(O)O
InChIInChI=1S/C7H17N2O6P/c1-9(2,3)5-7(12,4-6(10)11)8-16(13,14)15/h12H,4-5H2,1-3H3,(H3-,8,10,11,13,14,15)/p+1
InChIKeyFZUUPFVNJITTNN-UHFFFAOYSA-O
XLogP-1.46
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium (CID 141198754) is [3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium is C[N+](C)(C)CC(O)(CC(=O)O)NP(=O)(O)O.
What is the InChIKey of [3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium?
The InChIKey is FZUUPFVNJITTNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H17N2O6P/c1-9(2,3)5-7(12,4-6(10)11)8-16(13,14)15/h12H,4-5H2,1-3H3,(H3-,8,10,11,13,14,15)/p+1.
What are the key properties of [3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium?
[3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium has a molecular weight of 257.20 g/mol, XLogP of -1.46, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium is sourced from PubChem (CID 141198754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).