2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride

C24H25ClNO4P — CID 22210411

IUPAC2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride
SMILESCC(NC(=O)OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.[Cl-]
InChIInChI=1S/C24H24NO4P.ClH/c1-19(23(26)27)25-24(28)29-17-18-30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-16,19H,17-18H2,1H3,(H-,25,26,27,28);1H
InChIKeyNIIHIJBWARHWQA-UHFFFAOYSA-N
MW457.89 g/mol
LogP0.18
Rot. Bonds8

About 2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride

2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride (PubChem CID 22210411) has the molecular formula C24H25ClNO4P and a molecular weight of 457.89 g/mol. Its IUPAC name is 2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride
PubChem CID22210411
Molecular FormulaC24H25ClNO4P
Molecular Weight457.89 g/mol
Exact Mass457.12
IUPAC Name2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride
SMILESCC(NC(=O)OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.[Cl-]
InChIInChI=1S/C24H24NO4P.ClH/c1-19(23(26)27)25-24(28)29-17-18-30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-16,19H,17-18H2,1H3,(H-,25,26,27,28);1H
InChIKeyNIIHIJBWARHWQA-UHFFFAOYSA-N
XLogP0.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

L-Leucine, chloride
CID 498175
(2-Carboxy-2-((methoxycarbonyl)amino)ethyl)triphenylphosphonium
CID 126075
[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl-triphenylphosphanium
CID 11827058
N-((2-(Triphenylphosphoranyl)ethoxy)carbonyl)alanine
CID 498174
Ethyl 2-acetamido-2-[bromo(triphenyl)-lambda5-phosphanyl]acetate
CID 13082383
methyl (2R)-3-diphenylphosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23630943
Methyl 3-diphenylphosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74072994
methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102510579
methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134864742
2-[2-[Chloro(triphenyl)-lambda5-phosphanyl]ethoxycarbonylamino]propanoic acid
CID 134886024
Methyl 2-[2-[chloro(triphenyl)-lambda5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate
CID 134976891
Ethyl 2-[2-[chloro(triphenyl)-lambda5-phosphanyl]ethoxycarbonylamino]acetate
CID 134976907

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride?
The IUPAC name of 2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride (CID 22210411) is 2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride.
What is the SMILES notation for 2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride?
The canonical SMILES for 2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride is CC(NC(=O)OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.[Cl-].
What is the InChIKey of 2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride?
The InChIKey is NIIHIJBWARHWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24NO4P.ClH/c1-19(23(26)27)25-24(28)29-17-18-30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-16,19H,17-18H2,1H3,(H-,25,26,27,28);1H.
What are the key properties of 2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride?
2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride has a molecular weight of 457.89 g/mol, XLogP of 0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride is sourced from PubChem (CID 22210411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).