2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide

C27H28BrN2O4PS — CID 138521797

IUPAC2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide
SMILESNC(CSC1CC(=O)N(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)C(=O)O.[Br-]
InChIInChI=1S/C27H27N2O4PS.BrH/c28-23(27(32)33)19-35-24-18-25(30)29(26(24)31)16-17-34(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;/h1-15,23-24H,16-19,28H2;1H
InChIKeyKJVMFUWRWOIBBX-UHFFFAOYSA-N
MW587.48 g/mol
LogP-0.74
Rot. Bonds10

About 2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide

2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide (PubChem CID 138521797) has the molecular formula C27H28BrN2O4PS and a molecular weight of 587.48 g/mol. Its IUPAC name is 2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide
PubChem CID138521797
Molecular FormulaC27H28BrN2O4PS
Molecular Weight587.48 g/mol
Exact Mass586.07
IUPAC Name2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide
SMILESNC(CSC1CC(=O)N(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)C(=O)O.[Br-]
InChIInChI=1S/C27H27N2O4PS.BrH/c28-23(27(32)33)19-35-24-18-25(30)29(26(24)31)16-17-34(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;/h1-15,23-24H,16-19,28H2;1H
InChIKeyKJVMFUWRWOIBBX-UHFFFAOYSA-N
XLogP-0.74
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.48
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium
CID 138521860
2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide
CID 138521989
4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide
CID 138521971
5-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]pentyl-triphenylphosphanium
CID 138522047
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036766
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036768
(2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404804
2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid
CID 169080531
2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 4528077
(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 1153625
2-amino-3-[1-[3-[2-[2-[3-[2-(3-aminopropanoylamino)ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017250
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017222

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide?
The IUPAC name of 2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide (CID 138521797) is 2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide.
What is the SMILES notation for 2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide?
The canonical SMILES for 2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide is NC(CSC1CC(=O)N(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)C(=O)O.[Br-].
What is the InChIKey of 2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide?
The InChIKey is KJVMFUWRWOIBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2O4PS.BrH/c28-23(27(32)33)19-35-24-18-25(30)29(26(24)31)16-17-34(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;/h1-15,23-24H,16-19,28H2;1H.
What are the key properties of 2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide?
2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide has a molecular weight of 587.48 g/mol, XLogP of -0.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide is sourced from PubChem (CID 138521797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).