[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'}

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Related Compounds

[(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium
CID 101252805
(2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium
CID 87788191
[(2R)-2-(carboxymethyl)-5-deuterio-2-hydroxy-3-oxopentyl]-trimethylazanium
CID 139633592
[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium
CID 176905409
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173242667
[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
CID 153367392
[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
CID 155797564
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
CID 141284408
trimethyl-(2,3,3,3-tetracarboxy-2-hydroxypropyl)azanium
CID 141084760
(2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium
CID 70288650
(2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium
CID 18364704

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).