(2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide

C24H25BrNO4P — CID 138521750

IUPAC(2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide
SMILESNC(CCC(=O)O)C(=O)OC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C24H24NO4P.BrH/c25-22(16-17-23(26)27)24(28)29-18-30(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15,22H,16-18,25H2;1H
InChIKeyUKELQDNHDMSHIS-UHFFFAOYSA-N
MW502.35 g/mol
LogP-0.32
Rot. Bonds9

About (2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide

(2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide (PubChem CID 138521750) has the molecular formula C24H25BrNO4P and a molecular weight of 502.35 g/mol. Its IUPAC name is (2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide
PubChem CID138521750
Molecular FormulaC24H25BrNO4P
Molecular Weight502.35 g/mol
Exact Mass501.07
IUPAC Name(2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide
SMILESNC(CCC(=O)O)C(=O)OC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C24H24NO4P.BrH/c25-22(16-17-23(26)27)24(28)29-18-30(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15,22H,16-18,25H2;1H
InChIKeyUKELQDNHDMSHIS-UHFFFAOYSA-N
XLogP-0.32
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-amino-4-carboxybutanoyl]oxymethyl-triphenylphosphanium
CID 138521747
2-(2-amino-4-carboxybutanoyl)oxyethyl-triphenylphosphanium
CID 138521982
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
2-carboxyethoxymethyl(triphenyl)phosphanium
CID 20558069
2-carboxyethyl(triphenyl)phosphanium;molecular bromine;bromide
CID 102601236
2-carboxyethyl(triphenyl)phosphanium;hydrochloride
CID 87824769
(4S)-4-amino-5-oxo-5-phenylpentanoic acid
CID 95949821
4-amino-5-(3-amino-2-oxo-1-phenylpropoxy)-5-oxopentanoic acid
CID 175375259
4-amino-5-(2,3-dihydroxypropoxy)-5-oxopentanoic acid
CID 135319453
(2S)-2-aminopentanedioic acid;benzene
CID 161035359
(2S)-2-aminopentanedioic acid;toluene
CID 67117620
(2S)-2-aminopentanedioic acid;anisole
CID 70447699

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide?
The IUPAC name of (2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide (CID 138521750) is (2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide.
What is the SMILES notation for (2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide?
The canonical SMILES for (2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide is NC(CCC(=O)O)C(=O)OC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide?
The InChIKey is UKELQDNHDMSHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24NO4P.BrH/c25-22(16-17-23(26)27)24(28)29-18-30(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15,22H,16-18,25H2;1H.
What are the key properties of (2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide?
(2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide has a molecular weight of 502.35 g/mol, XLogP of -0.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-carboxybutanoyl)oxymethyl-triphenylphosphanium bromide is sourced from PubChem (CID 138521750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).