4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium

C29H32N2O4PS+ — CID 138521860

IUPAC4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium
SMILESN[C@@H](CSC1CC(=O)N(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C29H31N2O4PS/c30-25(29(34)35)21-37-26-20-27(32)31(28(26)33)18-10-11-19-36(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,25-26H,10-11,18-21,30H2/p+1/t25-,26?/m0/s1
InChIKeyFCOJZBKDTDJUHG-PMCHYTPCSA-O
MW535.63 g/mol
LogP3.03
Rot. Bonds12

About 4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium

4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium (PubChem CID 138521860) has the molecular formula C29H32N2O4PS+ and a molecular weight of 535.63 g/mol. Its IUPAC name is 4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium.

Molecular Properties

Compound Name4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium
PubChem CID138521860
Molecular FormulaC29H32N2O4PS+
Molecular Weight535.63 g/mol
Exact Mass535.18
IUPAC Name4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium
SMILESN[C@@H](CSC1CC(=O)N(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C29H31N2O4PS/c30-25(29(34)35)21-37-26-20-27(32)31(28(26)33)18-10-11-19-36(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,25-26H,10-11,18-21,30H2/p+1/t25-,26?/m0/s1
InChIKeyFCOJZBKDTDJUHG-PMCHYTPCSA-O
XLogP3.03
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide
CID 138521797
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
2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide
CID 138521989
(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
1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
CID 154948740
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium?
The IUPAC name of 4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium (CID 138521860) is 4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium.
What is the SMILES notation for 4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium?
The canonical SMILES for 4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium is N[C@@H](CSC1CC(=O)N(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)C(=O)O.
What is the InChIKey of 4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium?
The InChIKey is FCOJZBKDTDJUHG-PMCHYTPCSA-O. The full InChI is InChI=1S/C29H31N2O4PS/c30-25(29(34)35)21-37-26-20-27(32)31(28(26)33)18-10-11-19-36(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,25-26H,10-11,18-21,30H2/p+1/t25-,26?/m0/s1.
What are the key properties of 4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium?
4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium has a molecular weight of 535.63 g/mol, XLogP of 3.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium is sourced from PubChem (CID 138521860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).